Gaussian 09 GINC-KIMIK2062 CBGUSER 000077610 EM64L-G09RevD.01 11-Jun-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 172.13849999999996 0 1 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11037.inp" -scrdir="/scratch/" chk=000077610.chk nprocshared=4 mem=3GB #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 000077610 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 3 6 3 4 7 5 8 15 9 16 10 11 17 18 19 9 20 21 12 22 13 23 14 24 14 25 26 1.3626 1.3841 1.3947 1.3949 1.493 1.3948 1.3949 1.0867 1.395 1.0869 1.3834 1.3835 1.0948 1.0952 1.0953 1.3948 1.0861 1.0859 1.3949 1.0857 1.3948 1.0858 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 8 3 3 9 1 1 10 2 2 2 17 17 18 4 4 9 5 5 8 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 4 7 7 2 5 5 8 15 15 9 16 16 10 11 11 17 18 19 18 19 19 9 20 20 8 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 117.6486 120.0031 120.7372 119.2597 120.7601 119.2362 120.0036 119.9967 120.9295 119.0738 120.0002 120.9981 118.9982 119.1778 119.1728 121.6494 110.3008 110.4206 111.9156 109.1427 107.6358 107.315 120.003 120.0121 119.985 119.9934 120.0084 119.9981 119.1831 122.3039 118.5024 119.1755 120.907 119.9175 119.9919 120.0252 119.9824 119.9981 120.0048 119.9971 120.002 120.0032 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 4 4 7 7 3 3 7 7 3 3 3 4 4 4 1 1 2 2 2 2 15 15 3 3 16 16 1 1 11 11 1 1 10 10 4 4 20 20 6 6 22 22 6 6 23 23 10 10 24 24 11 11 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 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 3 3 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 5 10 11 1 5 1 5 8 15 8 15 17 18 19 17 18 19 9 16 9 16 9 20 9 20 8 21 8 21 12 22 12 22 13 23 13 23 5 21 5 21 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 119.9952 -60.0029 -44.996 135.0413 -179.9983 -0.0003 -0.0101 179.988 -0.0013 179.9567 -179.9897 -0.0318 -64.2959 56.422 175.901 115.6924 -123.5897 -4.1106 -179.9963 -0.6814 0.0056 179.3205 -0.0025 -179.9707 -179.9612 0.0706 -0.0093 179.8475 -179.338 0.5189 -179.9522 -1.1589 0.0096 178.8029 179.9618 -0.0535 0.0 179.9847 0.0078 -179.849 179.976 0.1191 -0.0119 179.7287 -178.8513 0.8893 -0.0072 -179.9909 -179.9921 0.0242 0.0048 179.9467 -179.7359 0.206 0.0048 -179.937 179.9885 0.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5523 LenP2D= 19040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.64D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.01226 0.01588 0.01617 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02164 0.02183 0.02184 0.02207 0.02230 0.02262 0.02313 0.02389 0.02696 0.07201 0.07323 0.15453 0.15908 0.15918 0.15978 0.15999 0.16000 0.16000 0.16002 0.16004 0.16008 0.16115 0.16273 0.18517 0.21869 0.21980 0.22112 0.22670 0.23659 0.24242 0.24569 0.24859 0.26632 0.33435 0.34206 0.34239 0.34407 0.35196 0.35210 0.35266 0.35268 0.35273 0.35284 0.35300 0.35325 0.35829 0.40765 0.42431 0.42524 0.42968 0.44689 0.46371 0.46462 0.46511 0.46683 0.47101 0.47448 0.48420 0.50782 0.53402 RFO step: Lambda=-4.59438489D-08. 1 2 0.00044787 0.00000019 0.00000014 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.68656 2.67816 2.68563 2.67625 2.86302 2.66993 2.67251 2.07216 2.66857 2.06835 2.67463 2.66957 2.08788 2.08958 2.08493 2.67077 2.06963 2.07015 2.66965 2.06800 2.66806 2.06761 2.67344 2.07077 2.67411 2.07038 2.06938 2.11911 2.04663 2.10470 2.13184 2.01681 2.13337 2.12988 2.12388 2.06914 2.09017 2.08238 2.09612 2.10462 2.14670 2.02161 2.11192 1.94149 1.93931 1.93683 1.85538 1.89691 1.89120 2.08889 2.09523 2.09906 2.09461 2.08684 2.10169 2.07657 2.10124 2.10532 2.08271 2.07643 2.12404 2.10695 2.08093 2.09528 2.10239 2.08492 2.09587 2.08578 2.09832 2.09907 2.57224 -0.65262 -0.61068 2.61276 3.07160 0.01308 -0.06234 -3.12086 -0.00218 3.13830 3.13164 -0.01108 -0.92826 1.13521 -3.04248 2.22136 -1.99835 0.10714 -3.06814 0.06163 -0.01516 3.11460 -0.00642 3.13975 3.13630 -0.00071 0.00606 3.13866 -3.12365 0.00896 -3.06509 0.06572 -0.00946 3.12135 3.06767 -0.07060 0.00616 -3.13211 0.00445 -3.12808 3.14146 0.00893 0.00468 3.13792 -3.12610 0.00713 0.00199 3.14094 3.14017 -0.00406 0.00327 3.14070 -3.12990 0.00753 -0.00665 3.13911 3.13760 0.00018 0.00011 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00029 0.00004 -0.00011 0.00004 -0.00002 -0.00008 -0.00001 -0.00003 0.00002 -0.00002 -0.00010 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00023 -0.00001 0.00013 -0.00011 -0.00006 -0.00004 0.00010 -0.00005 0.00009 -0.00003 -0.00006 0.00016 -0.00009 -0.00005 0.00004 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00003 -0.00008 0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00013 -0.00011 0.00004 0.00003 -0.00006 0.00000 0.00005 -0.00005 -0.00007 0.00005 0.00002 0.00003 -0.00006 0.00003 0.00041 0.00038 -0.00030 -0.00038 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00003 0.00005 0.00004 0.00019 0.00027 0.00021 0.00019 0.00026 0.00020 -0.00005 0.00001 -0.00008 -0.00003 -0.00002 -0.00008 -0.00001 -0.00006 0.00010 0.00010 0.00005 0.00005 -0.00015 -0.00021 -0.00008 -0.00014 0.00005 0.00012 -0.00002 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00010 0.00005 0.00016 0.00011 0.00010 0.00006 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00008 -0.00007 -0.00004 -0.00003 0.00010 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00006 0.00002 0.00000 -0.00002 -0.00007 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00007 -0.00005 0.00009 -0.00005 -0.00006 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00006 -0.00010 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00027 0.00029 -0.00046 -0.00028 0.00009 0.00007 0.00005 0.00003 -0.00002 -0.00007 0.00003 -0.00003 0.00020 0.00019 0.00017 0.00016 0.00014 0.00013 0.00003 -0.00003 0.00005 -0.00001 -0.00016 0.00001 -0.00010 0.00007 -0.00023 -0.00005 -0.00016 0.00001 0.00013 0.00012 -0.00006 -0.00006 -0.00010 -0.00014 0.00007 0.00003 0.00028 0.00010 0.00011 -0.00006 -0.00009 0.00005 -0.00008 0.00006 0.00006 -0.00007 0.00010 -0.00003 0.00022 0.00012 0.00008 -0.00002 -0.00020 -0.00010 -0.00008 0.00002 0.00039 0.00002 -0.00013 0.00005 -0.00005 -0.00009 -0.00001 -0.00003 0.00004 -0.00004 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00017 0.00001 0.00013 -0.00014 -0.00013 0.00002 0.00011 -0.00007 0.00010 -0.00003 -0.00009 0.00023 -0.00014 0.00004 -0.00001 -0.00004 0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00007 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00019 -0.00021 0.00007 0.00000 -0.00007 0.00000 0.00004 -0.00004 -0.00005 0.00004 0.00001 0.00000 -0.00004 0.00005 0.00068 0.00067 -0.00077 -0.00066 0.00007 0.00008 0.00002 0.00003 0.00003 -0.00004 0.00008 0.00001 0.00040 0.00046 0.00038 0.00034 0.00040 0.00033 -0.00001 -0.00003 -0.00003 -0.00004 -0.00018 -0.00007 -0.00011 0.00001 -0.00012 0.00005 -0.00011 0.00006 -0.00002 -0.00009 -0.00014 -0.00020 -0.00005 -0.00002 0.00005 0.00008 0.00023 0.00005 0.00011 -0.00006 0.00001 0.00010 0.00007 0.00017 0.00016 0.00000 0.00013 -0.00004 0.00020 0.00009 0.00010 0.00000 -0.00028 -0.00018 -0.00012 -0.00001 2.68695 2.67818 2.68550 2.67630 2.86298 2.66983 2.67250 2.07213 2.66861 2.06832 2.67452 2.66957 2.08786 2.08958 2.08493 2.67076 2.06963 2.07014 2.66971 2.06798 2.66804 2.06761 2.67340 2.07075 2.67412 2.07036 2.06939 2.11894 2.04664 2.10482 2.13170 2.01669 2.13338 2.12999 2.12381 2.06924 2.09014 2.08229 2.09635 2.10448 2.14674 2.02160 2.11188 1.94154 1.93934 1.93681 1.85539 1.89690 1.89113 2.08891 2.09527 2.09900 2.09464 2.08685 2.10166 2.07659 2.10143 2.10511 2.08278 2.07643 2.12397 2.10695 2.08097 2.09524 2.10234 2.08496 2.09588 2.08578 2.09828 2.09912 2.57292 -0.65194 -0.61144 2.61211 3.07166 0.01316 -0.06233 -3.12083 -0.00215 3.13825 3.13172 -0.01107 -0.92786 1.13567 -3.04210 2.22171 -1.99795 0.10748 -3.06815 0.06160 -0.01520 3.11456 -0.00660 3.13968 3.13620 -0.00071 0.00593 3.13871 -3.12377 0.00901 -3.06511 0.06563 -0.00959 3.12115 3.06762 -0.07062 0.00621 -3.13203 0.00468 -3.12803 3.14157 0.00887 0.00469 3.13802 -3.12603 0.00730 0.00215 3.14094 3.14030 -0.00410 0.00347 3.14079 -3.12979 0.00752 -0.00694 3.13893 3.13748 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000014 0.001771 0.000448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.927784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 3 6 3 4 7 5 8 15 9 16 10 11 17 18 19 9 20 21 12 22 13 23 14 24 14 25 26 1.4217 1.4172 1.4212 1.4162 1.515 1.4129 1.4142 1.0965 1.4121 1.0945 1.4154 1.4127 1.1049 1.1058 1.1033 1.4133 1.0952 1.0955 1.4127 1.0943 1.4119 1.0941 1.4147 1.0958 1.4151 1.0956 1.0951 -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 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 3 3 3 4 1 1 2 2 2 8 3 3 9 1 1 10 2 2 2 17 17 18 4 4 9 5 5 8 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 4 7 7 2 5 5 8 15 15 9 16 16 10 11 11 17 18 19 18 19 19 9 20 20 8 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 121.416 117.2632 120.5902 122.1452 115.5549 122.2329 122.0334 121.6892 118.553 119.7577 119.3116 120.099 120.5859 122.9968 115.8299 121.0042 111.2393 111.1143 110.9722 106.3057 108.6847 108.3576 119.6844 120.048 120.2671 120.0126 119.5673 120.4181 118.9787 120.3923 120.6261 119.3308 118.9706 121.6984 120.7193 119.2285 120.0505 120.458 119.4571 120.0847 119.5065 120.2251 120.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 3 3 4 4 7 7 3 3 7 7 3 3 3 4 4 4 1 1 2 2 2 2 15 15 3 3 16 16 1 1 11 11 1 1 10 10 4 4 20 20 6 6 22 22 6 6 23 23 10 10 24 24 11 11 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 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 3 3 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 5 10 11 1 5 1 5 8 15 8 15 17 18 19 17 18 19 9 16 9 16 9 20 9 20 8 21 8 21 12 22 12 22 13 23 13 23 5 21 5 21 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 147.3783 -37.3921 -34.9891 149.7003 175.9895 0.7494 -3.5721 -178.8121 -0.1247 179.8112 179.4295 -0.6346 -53.1855 65.0427 -174.3214 127.2748 -114.497 6.1389 -175.7914 3.5311 -0.8689 178.4536 -0.3679 179.8942 179.697 -0.0409 0.347 179.8322 -178.9721 0.5131 -175.6168 3.7655 -0.5419 178.8404 175.7646 -4.0452 0.353 -179.4568 0.2549 -179.2259 179.9922 0.5114 0.2682 179.7894 -179.1126 0.4086 0.1142 179.9628 179.9186 -0.2329 0.1875 179.9486 -179.3298 0.4313 -0.3813 179.8577 179.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397063 0.000000 1.362586 1.394743 0.000000 3.665803 1.394861 2.415906 0.000000 2.378799 2.415879 1.394822 2.789727 0.000000 1.384087 3.434746 2.350036 4.610710 2.950879 0.000000 2.856933 1.493032 2.510594 2.492103 3.789318 3.860874 0.000000 4.152200 2.415991 2.789695 1.394931 2.415990 4.944132 3.777163 0.000000 3.654007 2.789774 2.416058 2.416048 1.394999 4.262621 4.282725 1.394839 0.000000 2.386755 3.626890 2.845090 4.624586 3.356500 1.383436 4.032069 4.955716 4.415868 0.000000 2.386716 4.693997 3.495657 5.869318 3.849537 1.383461 5.081425 6.086801 5.218740 2.415866 0.000000 3.658603 5.001147 4.189127 5.918468 4.483450 2.396127 5.367479 6.130394 5.488137 1.394871 2.789795 0.000000 3.658496 5.821567 4.655451 6.934710 4.863428 2.396032 6.194647 7.076087 6.152538 2.789634 1.394844 2.416061 0.000000 4.150781 5.948056 4.933329 6.955551 5.127787 2.766694 6.314092 7.094875 6.268653 2.415876 2.416003 1.394856 1.394943 0.000000 4.556744 2.164447 3.406876 1.086725 3.876350 5.518134 2.708606 2.144777 3.394515 5.442474 6.812845 6.718702 7.869913 7.829322 0.000000 2.632714 3.407414 2.165254 3.876442 1.086873 2.855532 4.673314 3.394077 2.144145 3.417285 3.394238 4.321310 4.302915 4.700180 4.962977 0.000000 2.899751 2.135892 2.847759 3.185097 4.152176 3.549783 1.094825 4.390494 4.777567 3.466745 4.791841 4.690169 5.739512 5.697325 3.420372 4.934864 0.000000 2.798146 2.137702 2.797758 3.233309 4.119459 3.948940 1.095234 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18.9457 12.1437 9.4340 -19.2126 0.7583 -3.2637 -1.2462 -2742.5658 -652.2324 -397.1723 -31.3477 61.1729 39.3677 -0.0462 -16.6606 8.5975 -603.2458 -540.8384 -191.2062 10.4906 1.4268 -5.6669 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 0 172.13849999999996 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404994 0.000000 1.421665 1.421173 0.000000 3.694675 1.416210 2.422666 0.000000 2.481926 2.479107 1.412864 2.820017 0.000000 1.417221 3.662085 2.475900 4.854726 3.014205 0.000000 2.806683 1.515045 2.550791 2.565977 3.861586 4.088503 0.000000 4.229309 2.471827 2.810769 1.414229 2.447070 5.163518 3.869556 0.000000 3.756275 2.858183 2.437999 2.444816 1.412145 4.402526 4.373040 1.413309 0.000000 2.489276 4.175041 3.016724 5.161746 3.191683 1.415351 4.775492 5.275846 4.424454 0.000000 2.397660 4.801539 3.666945 6.057491 4.177971 1.412674 5.010425 6.396605 5.589719 2.461439 0.000000 3.757066 5.586444 4.407731 6.557961 4.435739 2.436480 6.117104 6.588125 5.630327 1.412718 2.827594 0.000000 3.698922 6.066360 4.874304 7.279985 5.188442 2.437841 6.300637 7.511123 6.581670 2.833395 1.411874 2.444561 0.000000 4.234458 6.401367 5.179406 7.501118 5.300509 2.821211 6.779883 7.600080 6.604827 2.457461 2.453842 1.414722 1.415077 0.000000 4.567474 2.166232 3.416454 1.096539 3.916553 5.788143 2.764991 2.177573 3.437785 6.111599 6.962346 7.509465 8.212391 8.457665 0.000000 2.732803 3.464595 2.178351 3.914366 1.094526 2.774569 4.728466 3.442723 2.182903 2.845403 3.764855 3.864046 4.582366 4.628570 5.010878 0.000000 2.724700 2.174596 2.830036 3.334169 4.188286 3.748333 1.104857 4.543519 4.882696 4.314088 4.654504 5.559757 5.825308 6.218075 3.594905 4.925817 0.000000 2.830732 2.173715 2.906446 3.261896 4.230868 4.161110 1.105760 4.485942 4.871387 5.122952 4.812406 6.412704 6.168890 6.866109 3.480145 4.988207 1.769020 0.000000 3.896321 2.170064 3.464081 2.671453 4.647448 5.164200 1.103299 4.082691 4.888175 5.752984 6.108242 7.096595 7.384935 7.822560 2.410924 5.606571 1.794160 1.791210 0.000000 5.324103 3.458513 3.905948 2.179593 3.441090 6.241049 4.744406 1.095203 2.181113 6.278954 7.477734 7.552943 8.570233 8.609559 2.506877 4.351361 5.458771 5.377133 4.765482 0.000000 4.648052 3.953620 3.430173 3.441369 2.172767 5.096534 5.468399 2.182955 1.095478 4.972524 6.217926 6.017986 7.077723 6.995697 4.347778 2.509667 5.958639 5.943202 5.965752 2.519989 0.000000 2.752583 3.769286 2.779892 4.554027 2.838726 2.183574 4.526588 4.595121 3.841307 1.094336 3.451766 2.183690 3.927638 3.450786 5.475447 2.733255 4.109327 5.088210 5.385637 5.533195 4.394706 0.000000 2.581015 4.889693 3.900780 6.180001 4.548484 2.165658 4.933773 6.625957 5.923936 3.442124 1.094132 3.921439 2.194063 3.455097 7.020994 4.246462 4.703153 4.498861 6.016734 7.705529 6.606038 4.340663 0.000000 4.651037 6.214292 5.100783 7.049858 4.982729 3.427955 6.813237 6.973752 6.013779 2.169877 3.923367 1.095802 3.439516 2.180559 7.980608 4.419589 6.222369 7.233229 7.722140 7.858036 6.290595 2.505334 5.017150 0.000000 4.567109 6.968616 5.805970 8.213380 6.138670 3.429321 7.105616 8.470562 7.536016 3.928986 2.171433 3.439520 1.095599 2.181079 9.129140 5.503493 6.642492 6.846662 8.190238 9.533406 8.012744 5.023209 2.525677 4.348323 0.000000 5.329159 7.480952 6.256607 8.558180 6.305170 3.916281 7.849376 8.608807 7.570394 3.448476 3.445990 2.181827 2.182605 1.095071 9.517252 5.570568 7.246543 7.938214 8.881745 9.594470 7.882126 4.354759 4.363894 2.514727 2.516244 0.000000 1.5876704 0.3909883 0.3439099 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= 162 162 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5474 LenP2D= 18724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.769310063741 -576.847776849897 -0.078466786156 -576.964120129805 -0.116343279908 -576.654470341435 0.309649788370 -576.973598034669 -0.319127693234 -577.008869564842 -0.035271530173 -577.009179609279 -0.000310044437 -577.009206941116 -0.000027331837 -577.009201365493 0.000005575623 -577.009200831104 0.000000534389 -577.009201723480 -0.000000892376 -577.009201758273 -0.000000034793 -577.009201774249 -0.000000015976 -577.009201776102 -0.000000001854 -577.009201776192 -0.000000000089 -577.009201776207 -0.000000000015 -577.009201776 16 5.749656460037e+02 -2.976558722045e+03 1.007455846610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.31235267e-02 2.18811963e-01 4.04861082e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011658402 -0.029174151 -0.028174799 0.006345155 -0.021289902 0.002912455 0.021331815 0.020868184 0.009616077 0.007104820 0.006567531 0.000932075 -0.002629485 0.013550184 -0.003921028 0.005448347 0.000646562 -0.001268740 -0.000547792 -0.007629105 -0.000979866 0.011899288 0.006412973 0.005415968 0.000298315 0.009716645 -0.001414171 -0.001042393 0.000052099 0.024517032 -0.009390187 -0.000279377 -0.018735616 -0.000700498 0.000313023 0.008909259 -0.008153755 0.000527906 -0.004800853 -0.013925991 0.004910261 0.006126772 0.002616631 -0.005794761 0.001838069 -0.006333702 0.000591661 -0.002348556 -0.007033434 -0.005507477 0.001316955 -0.004823446 -0.004877342 -0.003689911 0.004605330 -0.000738919 0.002620808 0.005474297 0.003138260 0.002345265 0.000168427 0.006513045 -0.000892397 0.007566623 -0.000781802 0.000124464 0.003697359 -0.001072811 -0.005358778 -0.000046910 0.000197828 0.006410036 -0.004629868 0.001163143 -0.004133458 -0.005640543 0.001976341 0.002632938 0.029174151 0.008775719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.024686931709 -577.024706764180 -0.000019832472 -577.024706133847 0.000000630333 -577.024706992290 -0.000000858442 -577.024706997072 -0.000000004782 -577.024707004068 -0.000000006996 -577.024707004305 -0.000000000237 -577.024707004321 -0.000000000016 -577.024707004329 -0.000000000008 -577.024707004 9 5.739947661086e+02 -2.934337971653e+03 9.869540411781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.800098 -9.969433 -9.963965 -9.916697 -9.912617 -9.911845 -9.910126 -9.907956 -9.907763 -9.907196 -9.906572 -9.905127 -9.903341 -9.888222 -0.980353 -0.785756 -0.771681 -0.703405 -0.689275 -0.680519 -0.659645 -0.617852 -0.575035 -0.556166 -0.536039 -0.520472 -0.489884 -0.452444 -0.429772 -0.426918 -0.416117 -0.398170 -0.390742 -0.380758 -0.371175 -0.367891 -0.351992 -0.342109 -0.337018 -0.323884 -0.317523 -0.313085 -0.307622 -0.289767 -0.286410 -0.232041 -0.226096 -0.218520 -0.190423 -0.045949 -0.040665 -0.032979 -0.024459 0.060810 0.090411 0.093242 0.104996 0.115127 0.122841 0.129638 0.135398 0.137213 0.142213 0.145108 0.151047 0.157184 0.165428 0.180374 0.184046 0.194078 0.216792 0.217097 0.229410 0.242333 0.249419 0.262556 0.263494 0.268268 0.279807 0.287617 0.290087 0.300990 0.308878 0.326350 0.344486 0.348515 0.353005 0.359916 0.361905 0.365426 0.376421 0.378187 0.380723 0.384953 0.388289 0.402744 0.405643 0.410366 0.416795 0.424615 0.426570 0.437578 0.449004 0.452962 0.465430 0.485648 0.504674 0.525738 0.537489 0.547614 0.588708 0.600886 0.616330 0.622929 0.624229 0.628923 0.647221 0.660363 0.670416 0.708119 0.716187 0.744955 0.797190 0.881626 0.884418 0.899151 0.910486 0.915001 0.940092 0.949146 0.962421 0.979030 0.987488 1.030234 1.052674 1.064977 1.085624 1.115446 1.131876 1.157588 1.190455 1.201919 1.207367 1.239479 1.284092 1.329641 1.344606 1.468407 1.482829 1.814843 22.274167 22.306114 22.517402 22.530359 22.552934 22.578297 22.626539 22.632581 22.654415 22.661727 22.694230 22.764148 22.782232 41.582121 29.115405 15.957198 15.956053 15.955201 15.956222 15.956258 15.954707 15.954660 15.955951 15.954626 15.956293 15.955158 15.956116 15.956109 2.545668 1.532276 1.547786 1.564401 1.663356 1.631420 1.726862 1.516061 1.657455 1.453183 1.474962 1.534379 1.358110 1.154959 1.356582 1.356032 1.404763 1.299907 1.272463 1.181809 1.062770 1.270959 1.361721 1.236028 1.453981 1.335703 1.299287 1.353550 1.344114 1.712017 1.454619 1.143182 1.278698 1.241854 1.676508 1.371581 1.457479 1.440823 1.628389 2.029725 1.641209 1.502664 1.613477 1.165071 1.521847 1.145228 1.244885 1.152921 1.157837 1.255903 1.265421 1.341676 1.061191 1.240608 1.325946 2.071884 0.976465 1.358672 1.064992 1.077875 1.240242 1.379167 1.339295 1.290210 1.526151 1.293718 1.327904 1.418491 1.202437 1.435627 1.860504 1.599650 1.641715 1.586205 2.166749 1.764537 1.751864 1.785925 1.425319 1.577629 1.654039 1.855592 1.923884 1.630385 1.784862 1.746801 1.920614 2.303437 2.024952 1.637871 1.879123 1.948422 1.990423 1.968428 2.049396 2.151954 2.147140 2.044135 3.364007 1.780957 3.190843 2.098323 1.872634 2.053137 2.122559 2.842247 2.755078 2.427717 2.429753 2.980474 2.788527 2.894049 2.917671 2.934326 2.891237 2.928155 2.933884 2.968511 2.925191 2.917854 3.030235 2.806449 2.575080 2.648345 2.633953 2.562261 2.762932 2.824837 2.607831 2.652162 2.673478 2.721902 2.987202 2.880694 2.905134 5.521472 57.407924 57.409111 57.406242 57.408660 57.406144 57.405685 57.393022 57.398246 57.394535 57.392920 57.396120 57.381440 57.383206 105.839969 5.739947661086D+02 PT1606.500S 2017-06-11T09:23:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.291151 0.344327 0.160080 -0.416843 -0.354935 0.367463 -0.801768 -0.240745 -0.224142 -0.364242 -0.391306 -0.218900 -0.197107 -0.253989 0.242205 0.254827 0.232972 0.246187 0.221299 0.230734 0.232382 0.259751 0.261894 0.233299 0.234229 0.233481 0.00000 -9.91185 -9.91013 -9.90796 -9.90776 -9.90720 -9.90657 -9.90513 -9.90334 -9.88822 -0.98035 -0.78576 -0.77168 -0.70340 -0.68928 -0.68052 -0.65964 -0.61785 -0.57504 -0.55617 -0.53604 -0.52047 -0.48988 -0.45244 -0.42977 -0.42692 -0.41612 -0.39817 -0.39074 -0.38076 -0.37117 -0.36789 -0.35199 -0.34211 -0.33702 -0.32388 -0.31752 -0.31309 -0.30762 -0.28977 -0.28641 -0.23204 -0.22610 -0.21852 -0.19042 -0.04595 -0.04067 -0.03298 -0.02446 0.06081 0.09041 0.09324 0.10500 0.11513 0.12284 0.12964 0.13540 0.13721 0.14221 0.14511 0.15105 0.15718 0.16543 0.18037 0.18405 0.19408 0.21679 0.21710 0.22941 0.24233 0.24942 0.26256 0.26349 0.26827 0.27981 0.28762 0.29009 0.30099 0.30888 0.32635 0.34449 0.34851 0.35300 0.35992 0.36191 0.36543 0.37642 0.37819 0.38072 0.38495 0.38829 0.40274 0.40564 0.41037 0.41679 0.42462 0.42657 0.43758 0.44900 0.45296 0.46543 0.48565 0.50467 0.52574 0.53749 0.54761 0.58871 0.60089 0.61633 0.62293 0.62423 0.62892 0.64722 0.66036 0.67042 0.70812 0.71619 0.74496 0.79719 0.88163 0.88442 0.89915 0.91049 0.91500 0.94009 0.94915 0.96242 0.97903 0.98749 1.03023 1.05267 1.06498 1.08562 1.11545 1.13188 1.15759 1.19045 1.20192 1.20737 1.23948 1.28409 1.32964 1.34461 1.46841 1.48283 1.81484 22.27417 22.30611 22.51740 22.53036 22.55293 22.57830 22.62654 22.63258 22.65442 22.66173 22.69423 22.76415 22.78223 41.58212 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 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 -18.80010 -9.96943 -9.96397 -9.91670 -9.91262 -9.91185 -9.91013 -9.90796 -9.90776 -9.90720 -9.90657 -9.90513 -9.90334 -9.88822 -0.98035 -0.78576 -0.77168 -0.70340 -0.68928 -0.68052 -0.65964 -0.61785 -0.57504 -0.55617 -0.53604 -0.52047 -0.48988 -0.45244 -0.42977 -0.42692 -0.41612 -0.39817 -0.39074 -0.38076 -0.37117 -0.36789 -0.35199 -0.34211 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1S 2S 25 H 1S 2S 26 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 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 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 1.13226 0.85942 0.93736 0.91265 0.96322 1.22430 1.26374 0.16278 0.41201 0.44706 1.17438 0.81396 0.75539 0.40120 0.90478 0.90107 0.77914 -0.13388 -0.09895 0.19693 1.17445 0.81389 0.77091 0.35737 0.78379 0.92329 0.82404 -0.02352 0.00349 0.18032 1.17441 0.81406 0.75378 0.54248 0.91485 0.92297 0.77049 0.13963 0.10098 0.24840 1.17434 0.81410 0.75017 0.51968 0.93403 0.90404 0.79357 0.12702 0.08475 0.25775 1.17447 0.81403 0.77613 0.31434 0.77986 0.82456 0.92147 -0.08074 0.16183 -0.04811 1.17419 0.81432 0.72394 0.72226 0.93838 0.86283 0.93085 0.23129 0.14922 0.23789 1.17440 0.81418 0.75350 0.52435 0.92364 0.91096 0.77443 0.11710 0.00806 0.24403 1.17441 0.81416 0.75442 0.52975 0.89903 0.93832 0.76682 -0.02944 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0.00000 -5.64699040e-02 1.92582314e-01 2.40889978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1435 0.4895 0.6123 0.7969 -71.1039 -79.1725 -81.4168 -2.1561 2.0959 2.9460 6.1272 -1.9415 -4.1857 -2.1561 2.0959 2.9460 -12.7118 6.4515 -19.0013 18.7038 4.6792 -1.5186 -19.6363 -0.3622 -4.7928 -6.8600 -3043.2567 -705.8966 -330.3540 11.4263 59.2517 62.6861 -76.4650 -9.7188 -58.8255 -676.4849 -623.4058 -182.3965 15.1977 2.9179 5.4135 0 -577.024707 5.422E-9 3.083E-5 4.5554056,-1.4434207,-3.1119849,-1.6030049,1.5582404,2.190294 C01 [X(C13H12O1)] -0.0564699 0.1925823 0.24089 @ -0.000104627 -0.000060673 -0.000035913 -0.000074137 0.000022513 -0.000017515 0.000151737 0.000071953 0.000047979 0.000029553 -0.000022974 -0.000002708 -0.000051664 -0.000045208 -0.000008785 0.000017516 0.000020236 0.000035923 0.000008213 0.000012231 0.000004960 -0.000007369 -0.000005762 0.000014024 0.000014367 0.000008202 -0.000007924 0.000040975 -0.000033427 -0.000069294 -0.000006231 0.000014902 0.000013826 -0.000028690 0.000000250 0.000011236 -0.000000465 -0.000026101 -0.000020744 0.000011600 0.000014753 0.000008772 -0.000002334 0.000012210 0.000001407 0.000019377 0.000012241 0.000005620 0.000005136 -0.000002086 -0.000001113 0.000005384 -0.000000742 0.000003285 -0.000002372 -0.000000459 -0.000003454 -0.000003496 0.000003843 0.000003157 0.000001399 -0.000004420 0.000003534 -0.000023292 0.000003711 0.000015635 -0.000003276 0.000001804 -0.000000550 -0.000003092 -0.000001786 -0.000005610 0.000003608 0.000002339 0.000003777 0.000002181 0.000002450 0.000000475 172.13849999999996 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000077610 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21925.inp" -scrdir="/scratch/" chk=000077610-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 000077610 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000039 0.046926 0.018444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.326647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.3644896685 164 384 164 49 49 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 26 26 26 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 0 172.13849999999996 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404994 0.000000 1.421665 1.421173 0.000000 3.694675 1.416209 2.422666 0.000000 2.481925 2.479107 1.412863 2.820018 0.000000 1.417221 3.662085 2.475899 4.854725 3.014203 0.000000 2.806683 1.515045 2.550791 2.565977 3.861586 4.088503 0.000000 4.229309 2.471827 2.810768 1.414229 2.447070 5.163517 3.869556 0.000000 3.756275 2.858183 2.437999 2.444815 1.412146 4.402526 4.373040 1.413308 0.000000 2.489276 4.175041 3.016723 5.161746 3.191682 1.415351 4.775492 5.275845 4.424454 0.000000 2.397660 4.801539 3.666945 6.057491 4.177970 1.412674 5.010425 6.396605 5.589719 2.461439 0.000000 3.757066 5.586444 4.407730 6.557960 4.435738 2.436480 6.117103 6.588124 5.630327 1.412718 2.827594 0.000000 3.698923 6.066361 4.874304 7.279984 5.188441 2.437841 6.300637 7.511123 6.581671 2.833395 1.411875 2.444560 0.000000 4.234458 6.401367 5.179405 7.501117 5.300508 2.821211 6.779883 7.600079 6.604827 2.457461 2.453842 1.414722 1.415076 0.000000 4.567474 2.166231 3.416454 1.096539 3.916553 5.788142 2.764991 2.177573 3.437784 6.111598 6.962345 7.509464 8.212391 8.457664 0.000000 2.732802 3.464596 2.178351 3.914366 1.094526 2.774568 4.728466 3.442723 2.182903 2.845402 3.764855 3.864045 4.582365 4.628569 5.010878 0.000000 2.724701 2.174596 2.830036 3.334169 4.188286 3.748333 1.104857 4.543519 4.882696 4.314088 4.654504 5.559757 5.825308 6.218075 3.594905 4.925818 0.000000 2.830732 2.173715 2.906446 3.261896 4.230867 4.161109 1.105760 4.485942 4.871387 5.122952 4.812405 6.412703 6.168890 6.866108 3.480145 4.988207 1.769020 0.000000 3.896321 2.170063 3.464081 2.671452 4.647448 5.164200 1.103299 4.082691 4.888174 5.752984 6.108242 7.096594 7.384934 7.822559 2.410924 5.606571 1.794160 1.791210 0.000000 5.324103 3.458512 3.905948 2.179593 3.441091 6.241049 4.744406 1.095204 2.181113 6.278954 7.477734 7.552943 8.570233 8.609558 2.506876 4.351362 5.458771 5.377133 4.765481 0.000000 4.648051 3.953620 3.430173 3.441369 2.172768 5.096533 5.468399 2.182954 1.095478 4.972523 6.217926 6.017986 7.077723 6.995697 4.347777 2.509667 5.958639 5.943202 5.965751 2.519989 0.000000 2.752583 3.769286 2.779891 4.554026 2.838725 2.183573 4.526588 4.595120 3.841307 1.094336 3.451766 2.183690 3.927638 3.450786 5.475446 2.733254 4.109326 5.088209 5.385636 5.533195 4.394706 0.000000 2.581016 4.889693 3.900780 6.180000 4.548483 2.165658 4.933773 6.625957 5.923936 3.442124 1.094132 3.921439 2.194064 3.455097 7.020994 4.246461 4.703154 4.498861 6.016734 7.705529 6.606038 4.340662 0.000000 4.651037 6.214292 5.100782 7.049858 4.982729 3.427955 6.813237 6.973751 6.013779 2.169877 3.923368 1.095802 3.439515 2.180559 7.980608 4.419588 6.222369 7.233229 7.722140 7.858036 6.290595 2.505334 5.017150 0.000000 4.567110 6.968617 5.805970 8.213380 6.138669 3.429321 7.105617 8.470562 7.536016 3.928987 2.171433 3.439521 1.095600 2.181079 9.129140 5.503493 6.642492 6.846662 8.190238 9.533406 8.012744 5.023209 2.525677 4.348323 0.000000 5.329159 7.480951 6.256606 8.558179 6.305169 3.916282 7.849376 8.608807 7.570394 3.448476 3.445990 2.181827 2.182605 1.095071 9.517252 5.570567 7.246543 7.938213 8.881744 9.594470 7.882126 4.354759 4.363894 2.514727 2.516245 0.000000 C13H12O 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 0 172.13849999999996 AuxInfo=1/0/N:7,14,12,13,8,9,4,10,11,5,2,6,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s2;s4;s5s8;s6;s6;s10;s11;s12s13;s4;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5876705 0.3909883 0.3439100 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= 5886 NPrTT= 30220 LenC2= 5474 LenP2D= 18724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.802326565603 -576.863349464024 -0.061022898421 -576.968282282786 -0.104932818762 -576.570398079038 0.397884203748 -576.979125233975 -0.408727154937 -577.024147198115 -0.045021964140 -577.024623576849 -0.000476378734 -577.024674722984 -0.000051146135 -577.024677916729 -0.000003193745 -577.024706004321 -0.000028087592 -577.024706016789 -0.000000012468 -577.024706155696 -0.000000138906 -577.024706220826 -0.000000065131 -577.024706227006 -0.000000006179 -577.024706227506 -0.000000000500 -577.024706227542 -0.000000000036 -577.024706227555 -0.000000000012 -577.024706228 17 5.739948357905e+02 -2.934338351704e+03 9.869543200178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790930. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.96D-15 1.23D-09 XBig12= 3.93D+02 1.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 6.60D+01 1.62D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 3.89D-01 5.91D-02. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 1.16D-04 8.53D-04. 48 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 1.68D-08 1.28D-05. 7 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 2.42D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 9.11D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.017 2.256 130.093 -8.962 -7.490 88.146 357.546 2.479 259.303 -26.078 -26.582 160.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082.100S 2017-06-17T23:56:16.000+02:00 -18.80010 -9.96943 -9.96396 -9.91669 -9.91262 -9.91184 -9.91012 -9.90795 -9.90776 -9.90719 -9.90657 -9.90512 -9.90334 -9.88822 -0.98035 -0.78575 -0.77168 -0.70340 -0.68927 -0.68052 -0.65964 -0.61785 -0.57503 -0.55616 -0.53604 -0.52047 -0.48988 -0.45244 -0.42977 -0.42692 -0.41611 -0.39817 -0.39074 -0.38076 -0.37117 -0.36789 -0.35199 -0.34211 -0.33702 -0.32388 -0.31752 -0.31308 -0.30762 -0.28977 -0.28641 -0.23204 -0.22609 -0.21852 -0.19042 -0.04595 -0.04066 -0.03298 -0.02446 0.06081 0.09041 0.09325 0.10500 0.11514 0.12285 0.12964 0.13540 0.13722 0.14222 0.14511 0.15105 0.15719 0.16545 0.18039 0.18405 0.19408 0.21682 0.21711 0.22942 0.24235 0.24945 0.26256 0.26350 0.26828 0.27982 0.28765 0.29010 0.30102 0.30888 0.32638 0.34448 0.34851 0.35300 0.35990 0.36191 0.36545 0.37641 0.37820 0.38073 0.38496 0.38829 0.40273 0.40565 0.41035 0.41681 0.42461 0.42659 0.43758 0.44901 0.45296 0.46544 0.48566 0.50469 0.52574 0.53750 0.54764 0.58871 0.60090 0.61633 0.62295 0.62423 0.62892 0.64719 0.66033 0.67046 0.70813 0.71620 0.74496 0.79717 0.88163 0.88442 0.89915 0.91049 0.91500 0.94010 0.94916 0.96241 0.97905 0.98748 1.03020 1.05269 1.06500 1.08564 1.11545 1.13191 1.15760 1.19047 1.20194 1.20737 1.23949 1.28410 1.32966 1.34462 1.46840 1.48283 1.81485 22.27417 22.30612 22.51740 22.53036 22.55294 22.57830 22.62654 22.63258 22.65442 22.66173 22.69423 22.76415 22.78224 41.58212 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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.314799 0.306126 0.191937 -0.382185 -0.359427 0.362051 -0.785200 -0.244583 -0.225014 -0.364782 -0.391600 -0.206111 -0.194651 -0.253776 0.232818 0.266410 0.239302 0.243001 0.214625 0.226853 0.228378 0.268602 0.256463 0.227477 0.228675 0.229408 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 C C C C C C C C C C C C C -0.314799 0.306126 0.191937 -0.149367 -0.093017 0.362051 -0.088272 -0.017731 0.003365 -0.096179 -0.135136 0.021366 0.034024 -0.024367 0.00000 6.41564338e-02 -2.60832584e-01 1.61593036e-01 2.05017029e+02 2.25628864e+00 1.30093120e+02 -8.96195643e+00 -7.48966408e+00 8.81460911e+01 -10.5544 -5.8397 -0.0004 -0.0002 0.0007 1.4521 28.4006 41.9586 80.3956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3437 41.8566 80.3878 100.8373 172.3620 200.6409 241.2989 256.1917 333.2583 409.5714 410.5606 438.9466 475.7306 511.2707 538.4165 574.1185 603.8764 618.3473 691.0751 707.6104 731.9126 755.4402 772.0782 785.1773 833.4018 856.5987 862.9396 904.4308 939.7607 966.8880 978.2166 983.3557 985.4879 986.3774 1019.4739 1042.6033 1045.8703 1077.5052 1105.4017 1158.8812 1168.9121 1171.0319 1177.7240 1200.2417 1230.9442 1280.2024 1308.7298 1376.5653 1386.0016 1400.9178 1427.1204 1441.5085 1458.2225 1470.8745 1475.6398 1482.5932 1590.7778 1593.3508 1609.6112 1610.0784 2984.9623 3064.3169 3092.5848 3124.1427 3129.9073 3135.7906 3139.1119 3152.7403 3156.0537 3164.5245 3167.4658 3173.8883 4.5935 3.7418 3.4984 1.1070 3.4761 3.8692 4.3723 3.8813 5.4471 3.2711 3.1241 2.9761 3.5982 3.8647 4.4575 7.1338 5.7169 6.3786 2.3255 3.8526 2.4926 1.3733 1.8896 4.9687 1.2589 2.7902 1.6954 1.4184 1.3678 1.3626 1.3111 1.5938 1.7511 2.8011 2.1002 2.0296 1.5341 1.5070 2.1620 1.7105 1.1207 1.0698 1.3709 2.8161 3.0694 1.4817 1.3395 6.5943 8.1437 1.2745 1.9930 2.3182 1.0500 2.2312 1.3036 2.1937 6.3955 6.2335 6.3950 7.0598 1.0366 1.0967 1.1003 1.0865 1.0849 1.0890 1.0892 1.0938 1.0930 1.0963 1.1003 1.1004 0.0022 0.0039 0.0133 0.0066 0.0608 0.0918 0.1500 0.1501 0.3564 0.3233 0.3103 0.3378 0.4798 0.5952 0.7613 1.3854 1.2283 1.4369 0.6544 1.1366 0.7867 0.4618 0.6637 1.8048 0.5152 1.2063 0.7438 0.6836 0.7117 0.7505 0.7392 0.9080 1.0020 1.6057 1.2861 1.2998 0.9887 1.0309 1.5565 1.3535 0.9022 0.8643 1.1204 2.3902 2.7402 1.4307 1.3518 7.3623 9.2172 1.4737 2.3915 2.8381 1.3154 2.8440 1.6724 2.8410 9.5355 9.3240 9.7618 10.7829 5.4418 6.0676 6.2003 6.2481 6.2618 6.3093 6.3237 6.4059 6.4143 6.4687 6.5039 6.5313 1.7460 0.2209 0.2335 0.4443 0.9025 0.6303 2.8336 4.3613 6.9906 0.2938 0.5412 8.7431 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