Gaussian 09 GINC-KIMIK2026 CBGUSER 000247777 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11424.inp" -scrdir="/scratch/" chk=000247777.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247777 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 16 16 16 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 15.9949146 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 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 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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 4 13 6 13 5 6 7 8 11 10 15 16 17 9 18 10 12 19 20 21 22 23 24 25 14 26 27 28 1.4575 1.3848 1.2091 1.2054 1.5195 1.5634 1.5271 1.347 1.4889 1.4646 1.0972 1.1019 1.0963 1.465 1.0899 1.3513 1.4915 1.0895 1.099 1.1008 1.1022 1.0996 1.1018 1.0992 1.4883 1.1016 1.1042 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 8 2 2 4 4 4 4 15 15 16 5 5 9 8 8 10 6 6 9 5 5 5 20 20 21 9 9 9 23 23 24 1 1 3 13 13 13 26 26 27 1 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 7 6 7 7 8 11 11 4 10 10 15 16 17 16 17 17 9 18 18 10 12 12 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 14 14 26 27 28 27 28 28 120.3914 110.7846 108.9985 102.8077 114.2339 111.1806 108.1858 120.5191 116.955 122.4986 120.0574 124.2678 115.6083 111.3801 110.3141 111.5855 106.7801 108.3595 108.2456 121.9988 121.0876 116.875 120.9786 116.7535 122.2576 122.3687 114.893 122.6502 111.8075 112.5151 110.8175 107.4686 107.1636 106.774 111.6941 110.8256 112.8897 107.1329 107.1754 106.8091 122.5026 107.8578 129.6315 112.5886 109.9557 111.1429 106.8874 108.6491 107.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 4 4 5 5 18 18 8 8 12 12 8 8 8 10 10 10 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 5 6 7 3 14 8 11 8 11 8 11 2 10 2 10 2 10 15 16 17 15 16 17 15 16 17 9 18 9 18 20 21 22 20 21 22 9 19 9 19 10 12 10 12 6 19 6 19 23 24 25 23 24 25 26 27 28 26 27 28 64.23 -62.2832 -176.9142 -7.8885 173.0538 -142.7517 39.101 -19.1991 162.6537 103.5849 -74.5623 -34.3198 148.5195 -158.8295 24.0098 76.7732 -100.3874 -60.5843 57.8092 178.1734 57.9942 176.3877 -63.248 -175.8037 -57.4102 62.9541 4.8195 -177.5111 -177.1386 0.5308 119.4956 -1.5593 -121.0205 -58.612 -179.6669 60.8719 167.0435 -9.6265 -15.9303 167.3996 5.4026 -175.7434 -172.3599 6.494 0.9762 177.3884 -177.8136 -1.4014 53.6638 -65.7117 174.5235 -127.4981 113.1264 -6.6384 13.3124 -105.7513 135.4684 -165.6558 75.2805 -43.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6007 LenP2D= 20595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.45D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00132 0.00350 0.00423 0.00878 0.01218 0.01352 0.01447 0.01616 0.01839 0.02110 0.02163 0.02649 0.03311 0.04178 0.04372 0.05664 0.05872 0.07081 0.07319 0.07351 0.07398 0.07492 0.07688 0.07725 0.09211 0.14724 0.15334 0.15756 0.15949 0.15987 0.15997 0.16002 0.16018 0.16023 0.16044 0.16125 0.16213 0.16301 0.16356 0.16747 0.18849 0.21387 0.23343 0.23752 0.24271 0.24703 0.25075 0.25412 0.25670 0.27254 0.28118 0.30500 0.32289 0.33227 0.33292 0.33475 0.33499 0.33534 0.33611 0.33681 0.33731 0.33779 0.33846 0.33866 0.33929 0.34111 0.34208 0.34817 0.34899 0.34936 0.35882 0.36877 0.47984 0.52335 0.55090 0.84026 0.98699 RFO step: Lambda=-2.62443850D-08. 1 2 0.00120015 0.00000070 0.00000061 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.83082 2.64894 2.39778 2.36457 2.88010 2.95504 2.93291 2.59017 2.85227 2.75815 2.08403 2.08442 2.08467 2.77029 2.07399 2.61328 2.85911 2.07025 2.08422 2.08972 2.09176 2.09246 2.09243 2.08252 2.85356 2.08170 2.08889 2.07894 2.02215 1.94338 1.91417 1.80297 2.01081 1.92398 1.85507 2.07684 2.06175 2.14309 2.08796 2.15579 2.03576 1.92867 1.89188 1.92615 1.90632 1.90420 1.90638 2.14473 2.08359 2.05372 2.10502 2.05383 2.12333 2.12662 2.03376 2.11988 1.93913 1.95566 1.92870 1.89721 1.88177 1.85809 1.93389 1.93030 1.95428 1.86196 1.89122 1.88906 2.14369 1.92818 2.21123 1.93900 1.89558 1.91961 1.87922 1.93256 1.89656 1.22519 -1.02128 -2.99336 -0.12732 3.00099 -2.54942 0.64935 -0.35556 2.84322 1.74339 -1.34102 -0.63150 2.59880 -2.84033 0.38997 1.30654 -1.74634 -1.05168 1.03679 3.12383 1.02643 3.11489 -1.08125 -3.06641 -0.97795 1.10909 0.14565 -3.04867 -3.05593 0.03293 2.93573 0.80968 -1.25938 -0.14636 -2.27241 1.94171 3.01003 -0.05064 -0.22406 2.99846 0.04623 3.14044 -3.04348 0.05072 0.00091 3.05761 -3.09138 -0.03468 1.03279 -1.02827 -3.13670 -2.15672 2.06540 -0.04303 0.62723 -1.43650 2.77320 -2.52828 1.69117 -0.38232 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00010 -0.00006 0.00007 0.00002 0.00010 -0.00025 -0.00004 0.00008 0.00004 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00008 0.00001 -0.00002 0.00000 -0.00005 -0.00020 -0.00010 -0.00004 -0.00002 0.00033 0.00005 0.00005 -0.00001 -0.00004 -0.00003 -0.00002 0.00005 0.00010 0.00005 0.00004 -0.00005 -0.00006 -0.00008 0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00003 -0.00005 0.00004 -0.00004 -0.00014 0.00017 -0.00013 0.00010 0.00004 0.00004 -0.00008 -0.00002 0.00002 0.00005 -0.00001 0.00004 0.00002 -0.00006 -0.00005 0.00008 -0.00009 0.00005 0.00000 0.00002 -0.00016 0.00010 0.00010 0.00041 0.00040 0.00064 0.00066 0.00031 0.00033 0.00062 0.00063 -0.00076 -0.00073 -0.00038 -0.00035 -0.00083 -0.00080 0.00041 0.00044 0.00040 0.00031 0.00033 0.00029 0.00052 0.00055 0.00050 -0.00015 -0.00020 -0.00016 -0.00022 -0.00066 -0.00037 -0.00045 -0.00064 -0.00036 -0.00043 0.00027 0.00010 0.00024 0.00007 0.00003 -0.00015 0.00009 -0.00009 -0.00008 0.00009 0.00011 0.00028 -0.00090 -0.00091 -0.00082 -0.00109 -0.00109 -0.00101 0.00034 0.00026 0.00024 0.00033 0.00025 0.00023 -0.00010 0.00000 0.00004 0.00000 0.00002 -0.00008 0.00005 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00010 0.00004 -0.00002 -0.00004 0.00005 -0.00007 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00005 -0.00007 0.00013 0.00002 0.00007 -0.00008 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00003 -0.00004 -0.00002 0.00003 0.00031 0.00031 0.00028 0.00009 0.00004 0.00024 0.00037 0.00026 0.00039 0.00027 0.00040 -0.00033 -0.00024 -0.00032 -0.00024 -0.00032 -0.00024 0.00033 0.00025 0.00034 0.00030 0.00022 0.00031 0.00030 0.00022 0.00031 -0.00006 0.00001 -0.00020 -0.00013 0.00048 0.00066 0.00068 0.00062 0.00079 0.00082 0.00009 0.00000 0.00000 -0.00009 -0.00019 0.00012 -0.00026 0.00005 0.00021 0.00030 -0.00012 -0.00003 -0.00065 -0.00066 -0.00058 -0.00033 -0.00034 -0.00027 0.00071 0.00075 0.00068 0.00067 0.00071 0.00064 0.00023 -0.00010 -0.00001 0.00007 0.00005 0.00002 -0.00020 -0.00006 0.00007 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00008 -0.00011 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00022 -0.00007 -0.00006 -0.00003 0.00033 0.00007 0.00011 -0.00011 0.00000 -0.00005 -0.00006 0.00009 0.00002 0.00006 0.00007 -0.00009 -0.00004 -0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00004 -0.00007 0.00004 -0.00002 -0.00028 0.00022 -0.00020 0.00023 0.00006 0.00011 -0.00016 -0.00004 0.00004 0.00007 -0.00002 0.00002 0.00003 -0.00004 -0.00008 0.00010 -0.00007 0.00001 -0.00002 0.00005 0.00015 0.00041 0.00039 0.00050 0.00045 0.00088 0.00103 0.00057 0.00072 0.00089 0.00104 -0.00109 -0.00098 -0.00070 -0.00059 -0.00115 -0.00104 0.00074 0.00069 0.00073 0.00061 0.00055 0.00060 0.00082 0.00077 0.00081 -0.00020 -0.00019 -0.00036 -0.00035 -0.00018 0.00028 0.00023 -0.00003 0.00044 0.00039 0.00036 0.00010 0.00024 -0.00002 -0.00016 -0.00002 -0.00017 -0.00003 0.00013 0.00039 -0.00001 0.00025 -0.00155 -0.00157 -0.00141 -0.00141 -0.00144 -0.00127 0.00105 0.00102 0.00093 0.00100 0.00097 0.00088 2.83105 2.64884 2.39776 2.36465 2.88015 2.95507 2.93271 2.59011 2.85234 2.75816 2.08404 2.08443 2.08468 2.77032 2.07399 2.61324 2.85913 2.07026 2.08422 2.08979 2.09165 2.09243 2.09243 2.08251 2.85358 2.08171 2.08886 2.07893 2.02214 1.94315 1.91410 1.80291 2.01079 1.92431 1.85513 2.07695 2.06164 2.14309 2.08791 2.15574 2.03586 1.92869 1.89194 1.92623 1.90624 1.90415 1.90635 2.14475 2.08357 2.05372 2.10499 2.05385 2.12335 2.12666 2.03370 2.11992 1.93910 1.95539 1.92892 1.89701 1.88199 1.85816 1.93401 1.93014 1.95424 1.86200 1.89129 1.88904 2.14370 1.92821 2.21119 1.93893 1.89568 1.91955 1.87924 1.93254 1.89662 1.22533 -1.02087 -2.99297 -0.12682 3.00143 -2.54854 0.65038 -0.35499 2.84394 1.74428 -1.33999 -0.63259 2.59783 -2.84104 0.38938 1.30539 -1.74738 -1.05093 1.03748 3.12456 1.02703 3.11544 -1.08066 -3.06559 -0.97718 1.10990 0.14545 -3.04886 -3.05629 0.03259 2.93555 0.80997 -1.25915 -0.14639 -2.27198 1.94209 3.01039 -0.05054 -0.22382 2.99844 0.04607 3.14041 -3.04365 0.05069 0.00104 3.05800 -3.09139 -0.03443 1.03124 -1.02985 -3.13811 -2.15814 2.06396 -0.04430 0.62829 -1.43548 2.77413 -2.52728 1.69214 -0.38144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.004564 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.580920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 4 13 6 13 5 6 7 8 11 10 15 16 17 9 18 10 12 19 20 21 22 23 24 25 14 26 27 28 1.498 1.4018 1.2688 1.2513 1.5241 1.5637 1.552 1.3707 1.5094 1.4596 1.1028 1.103 1.1032 1.466 1.0975 1.3829 1.513 1.0955 1.1029 1.1058 1.1069 1.1073 1.1073 1.102 1.51 1.1016 1.1054 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 5 5 6 4 4 8 2 2 4 4 4 4 15 15 16 5 5 9 8 8 10 6 6 9 5 5 5 20 20 21 9 9 9 23 23 24 1 1 3 13 13 13 26 26 27 1 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 7 6 7 7 8 11 11 4 10 10 15 16 17 16 17 17 9 18 18 10 12 12 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 14 14 26 27 28 27 28 28 115.8606 111.3474 109.6741 103.3026 115.211 110.2361 106.2875 118.9944 118.1297 122.79 119.6312 123.5179 116.6407 110.5045 108.397 110.3604 109.2243 109.1024 109.2276 122.8839 119.381 117.6693 120.6087 117.6757 121.6579 121.8464 116.526 121.4603 111.1038 112.0512 110.5062 108.702 107.8173 106.461 110.804 110.5981 111.9719 106.6824 108.3591 108.2352 122.8243 110.4765 126.6941 111.0968 108.6085 109.9858 107.6714 110.7277 108.6652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 4 4 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 4 4 5 5 18 18 8 8 12 12 8 8 8 10 10 10 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 4 4 4 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 5 6 7 3 14 8 11 8 11 8 11 2 10 2 10 2 10 15 16 17 15 16 17 15 16 17 9 18 9 18 20 21 22 20 21 22 9 19 9 19 10 12 10 12 6 19 6 19 23 24 25 23 24 25 26 27 28 26 27 70.1981 -58.5153 -171.5066 -7.2949 171.9438 -146.0713 37.205 -20.3719 162.9044 99.8887 -76.835 -36.1822 148.9004 -162.7391 22.3434 74.8593 -100.0582 -60.2567 59.4035 178.9821 58.81 178.4702 -61.9513 -175.6925 -56.0324 63.5462 8.3454 -174.6759 -175.0918 1.887 168.2049 46.3914 -72.1573 -8.3861 -130.1996 111.2516 172.462 -2.9014 -12.8377 171.799 2.649 179.9337 -174.3784 2.9063 0.052 175.188 -177.1229 -1.9869 59.1743 -58.9157 -179.7199 -123.5712 118.3387 -2.4654 35.9379 -82.3053 158.8926 -144.8599 96.8969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756854 0.000000 2.272514 3.361882 0.000000 1.457548 2.408267 2.784631 0.000000 2.450501 3.676720 2.941951 1.519451 0.000000 2.460146 1.209106 3.016371 1.563400 2.589028 0.000000 2.333116 3.082958 4.234675 1.527129 2.513487 2.503322 0.000000 3.622622 4.083929 3.557814 2.490393 1.347043 2.889583 3.426672 0.000000 4.155142 3.571282 3.967050 2.897710 2.460111 2.467808 3.788370 1.464991 0.000000 3.725835 2.366666 3.748437 2.562913 2.876420 1.464579 3.418379 2.451556 1.351301 0.000000 2.857275 4.887354 3.417867 2.564487 1.488915 3.930536 3.213121 2.487281 3.844818 4.362108 0.000000 5.636402 4.847667 5.207348 4.381483 3.773157 3.851285 5.158478 2.517507 1.491470 2.490354 5.001372 0.000000 1.384775 3.171879 1.205367 2.466629 3.040524 3.013759 3.664687 4.009799 4.505341 4.120310 3.340072 5.893620 0.000000 2.323062 4.121142 2.440581 3.711098 4.395516 4.269537 4.595995 5.461566 5.981299 5.503603 4.401289 7.376398 1.488291 0.000000 2.588648 4.060703 4.615593 2.181223 2.765496 3.479882 1.097228 3.852776 4.532435 4.374438 2.923947 5.871201 3.928934 4.681830 0.000000 2.551131 2.842538 4.596522 2.171312 3.470211 2.714594 1.101871 4.371467 4.515387 3.845421 4.168711 5.889966 3.863928 4.552515 1.765249 0.000000 3.321752 3.488716 4.962762 2.183077 2.809608 2.777937 1.096297 3.342780 3.514546 3.260354 3.669575 4.703614 4.575268 5.624433 1.778636 1.781123 0.000000 4.511633 5.158465 4.229755 3.495086 2.125677 3.970982 4.341982 1.089886 2.185769 3.399926 2.728898 2.656671 4.785901 6.199938 4.600352 5.349755 4.194431 0.000000 4.589919 2.609332 4.509830 3.526761 3.965714 2.162238 4.237425 3.460362 2.145125 1.089490 5.450889 2.756792 4.909706 6.211279 5.264929 4.474022 3.992425 4.318233 0.000000 3.795237 5.686961 4.498734 3.305037 2.154150 4.661934 3.581616 2.827279 4.231476 4.922217 1.098984 5.206876 4.418856 5.435121 3.124820 4.616940 3.801852 2.793830 5.999646 0.000000 2.429345 4.890707 3.478350 2.621213 2.164241 4.132644 3.044841 3.402117 4.623941 4.883715 1.100823 5.905392 3.033563 3.797167 2.525640 3.827862 3.753026 3.796190 5.947925 1.773666 0.000000 3.383673 5.421920 3.249043 3.306909 2.144334 4.493124 4.212229 2.827611 4.199814 4.824037 1.102199 5.222481 3.424924 4.430750 3.980657 5.114494 4.693243 2.812912 5.888721 1.771305 1.768327 0.000000 6.156058 5.597371 5.963102 4.818470 4.050707 4.531250 5.362490 2.776972 2.155454 3.260535 5.123083 1.099573 6.562990 8.046426 5.959044 6.183111 4.753237 2.651912 3.594053 5.092811 6.078825 5.414845 0.000000 6.019512 5.415026 5.184491 4.920062 4.138818 4.445702 5.898116 2.851072 2.146358 3.173902 5.216379 1.101782 6.045632 7.514491 6.547296 6.660094 5.574232 2.720149 3.444625 5.473528 6.178455 5.204405 1.771092 0.000000 6.206697 4.920744 5.797404 4.950292 4.615283 4.109729 5.646216 3.467365 2.169803 2.646373 5.944539 1.099197 6.466830 7.917932 6.478849 6.229152 5.127328 3.738927 2.455018 6.192816 6.777627 6.214733 1.769496 1.767090 0.000000 2.370620 4.436862 3.302942 3.825126 4.621713 4.600669 4.355764 5.831088 6.432527 5.940075 4.476444 7.885919 2.165159 1.101563 4.262321 4.205409 5.441939 6.588749 6.683452 5.402326 3.657297 4.686271 8.459968 8.134958 8.443786 0.000000 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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 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 -18.79677 -18.76077 -18.74688 -10.02683 -9.97746 -9.97517 -9.93270 -9.92770 -9.90486 -9.90209 -9.89889 -9.89807 -9.89640 -9.89629 -1.02849 -0.97473 -0.94687 -0.78972 -0.73988 -0.70596 -0.67872 -0.65687 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-5.9345 -6.2005 -1.6959 0.2119 -0.9432 9.5405 -9.2456 25.8121 -6.7488 9.7495 -18.3798 -0.4588 4.0498 -3.7207 -2.9269 -1823.7240 -853.7372 -617.9379 15.0476 3.0449 -5.3613 -13.4112 45.7936 4.7156 -451.4797 -425.5122 -234.0257 -3.4927 5.4373 3.4562 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 0 180.11589999999995 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821339 0.000000 2.330703 3.282515 0.000000 1.498003 2.453011 2.753639 0.000000 2.495801 3.753610 2.989727 1.524082 0.000000 2.503316 1.268850 2.885998 1.563742 2.607382 0.000000 2.392222 3.078184 4.248498 1.552031 2.523485 2.493073 0.000000 3.692324 4.162392 3.596015 2.495335 1.370657 2.899530 3.403647 0.000000 4.225189 3.648878 3.898113 2.913111 2.491926 2.484485 3.777682 1.465977 0.000000 3.775611 2.405319 3.597370 2.573398 2.915053 1.459553 3.411906 2.475063 1.382887 0.000000 2.914452 4.986772 3.575380 2.601941 1.509355 3.974123 3.270525 2.529353 3.891339 4.420220 0.000000 5.724930 4.929885 5.134085 4.422127 3.832699 3.882075 5.179307 2.549226 1.512977 2.529373 5.073268 0.000000 1.401758 3.149800 1.251278 2.457797 3.080753 2.960923 3.704691 4.064022 4.507836 4.067590 3.446661 5.902877 0.000000 2.392924 4.135131 2.470627 3.777354 4.475808 4.274939 4.745902 5.544535 6.011891 5.485872 4.543109 7.400958 1.510037 0.000000 2.628723 4.060236 4.683444 2.196385 2.767782 3.472992 1.102821 3.834157 4.528562 4.377206 2.973596 5.902313 3.997175 4.869159 0.000000 2.589726 2.757749 4.563039 2.169339 3.467652 2.657529 1.103026 4.330981 4.470641 3.786598 4.227348 5.870983 3.871447 4.691694 1.798318 0.000000 3.377960 3.478822 4.928564 2.194799 2.791075 2.752694 1.103157 3.261675 3.453407 3.226915 3.701848 4.677771 4.591585 5.752784 1.797065 1.798629 0.000000 4.582698 5.252738 4.329000 3.498798 2.135248 3.992723 4.303980 1.097506 2.201788 3.441664 2.744609 2.704118 4.872965 6.306630 4.558923 5.302393 4.090809 0.000000 4.646200 2.651116 4.305131 3.556546 4.009448 2.181447 4.266693 3.480070 2.166551 1.095531 5.512615 2.771615 4.832169 6.160382 5.299921 4.450145 4.007916 4.354707 0.000000 3.999045 5.882027 4.354196 3.530375 2.166418 4.770494 4.126826 2.656412 4.121222 4.938736 1.102920 5.040218 4.421263 5.524528 3.806632 5.157259 4.341275 2.408388 6.013685 0.000000 2.982909 5.241802 4.266946 2.818254 2.180432 4.348021 2.973388 3.318834 4.598367 4.980683 1.105831 5.837851 3.831839 4.731691 2.330551 3.886650 3.482519 3.599907 6.065973 1.794837 0.000000 2.780089 5.141945 3.080684 2.978121 2.161932 4.274588 3.894040 3.199236 4.462515 4.863336 1.106913 5.663970 2.924935 3.827440 3.614879 4.692966 4.518337 3.429792 5.918840 1.785721 1.772519 0.000000 6.265050 5.647365 5.955368 4.871123 4.148260 4.545957 5.373135 2.841304 2.169148 3.276005 5.252154 1.107280 6.617240 8.127212 5.993125 6.147352 4.703632 2.743581 3.577881 5.066405 5.917208 5.997848 0.000000 6.090780 5.547974 5.130882 4.936642 4.142862 4.497455 5.893321 2.836256 2.166538 3.244419 5.209303 1.107265 6.057105 7.524576 6.536075 6.633476 5.516515 2.705475 3.510974 5.048171 6.109796 5.662302 1.776520 0.000000 6.261884 4.958409 5.616390 4.977145 4.663334 4.113870 5.680759 3.489373 2.179730 2.656059 6.007969 1.102020 6.400987 7.862405 6.526678 6.213766 5.142537 3.784081 2.436950 6.072178 6.733889 6.560131 1.791425 1.790013 0.000000 2.518030 4.732030 3.285481 4.005228 4.664071 4.806905 4.702175 5.885655 6.530338 6.084542 4.450078 7.970172 2.165917 1.101588 4.586941 4.652495 5.773256 6.598792 6.847739 5.445205 4.405951 3.738441 8.589749 8.138824 8.511047 0.000000 2.826798 3.871349 3.028376 4.140465 5.111292 4.337646 4.973949 6.123454 6.374070 5.623351 5.391844 7.764303 2.137142 1.105391 5.233056 4.680428 5.970446 6.989393 6.145829 6.417474 5.522455 4.795844 8.536074 7.974778 8.090632 1.781758 0.000000 3.312682 4.927346 2.662197 4.587936 5.053160 5.012727 5.703421 6.011250 6.498574 6.072711 5.019777 7.788188 2.150829 1.100126 5.815354 5.731957 6.669725 6.665557 6.714930 5.884959 5.349898 4.143756 8.569313 7.762048 8.261530 1.811522 1.791798 0.000000 1.0259520 0.5511308 0.5007621 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6002 LenP2D= 20514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.01D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.026704167990 -652.143644266647 -0.116940098656 -652.218601487387 -0.074957220740 -651.718441144953 0.500160342433 -652.343716597662 -0.625275452708 -652.377365718656 -0.033649120994 -652.384363125700 -0.006997407044 -652.384657657739 -0.000294532039 -652.384690713614 -0.000033055875 -652.384695701413 -0.000004987798 -652.384850088068 -0.000154386656 -652.384850333741 -0.000000245672 -652.384850295100 0.000000038641 -652.384850355524 -0.000000060424 -652.384850364126 -0.000000008602 -652.384850364400 -0.000000000274 -652.384850364465 -0.000000000064 -652.384850364453 0.000000000011 -652.384850364470 -0.000000000016 -652.384850364 19 6.500944865755e+02 -3.397102290094e+03 1.157872938519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41580660e-01 -1.42037182e+00 4.13878938e-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 8 8 8 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 0.015794091 -0.000723847 0.017626300 0.043847200 0.070886738 0.006218236 -0.041876983 0.001267630 -0.056126346 -0.009768772 0.000767955 -0.008118784 0.011971984 0.002112458 0.004673732 -0.041567700 -0.066056369 -0.006067977 -0.000840019 0.001352319 0.012743049 -0.015628436 0.007972599 -0.003632197 -0.007245053 -0.021037887 -0.001499847 0.012287380 0.022860084 0.009024857 0.009697893 -0.012815540 0.000120594 -0.010970538 0.004844873 -0.004615886 0.031310469 -0.001732295 0.044935362 0.020291664 0.002307779 -0.003999718 0.001079216 -0.005100829 -0.001102007 0.000175876 0.003050503 -0.002577251 -0.005014195 -0.000099651 0.000859047 -0.001073501 -0.005290806 -0.000850195 -0.003578831 0.003307613 -0.002155047 -0.002541632 -0.003670339 0.001692036 0.000619894 0.000652649 0.000780424 -0.000163590 -0.001182063 -0.002385364 -0.001263843 -0.004353631 0.001999294 -0.000330305 -0.002855942 -0.003424769 0.000381319 0.003175138 0.000614849 -0.003703083 -0.000306594 0.000072772 -0.001338703 0.000966031 -0.001492249 -0.000551802 -0.000298574 -0.003312918 0.070886738 0.017166705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.400653754648 -652.400661650857 -0.000007896210 -652.400661540820 0.000000110037 -652.400661680397 -0.000000139577 -652.400661684914 -0.000000004517 -652.400661686229 -0.000000001315 -652.400661686628 -0.000000000399 -652.400661686633 -0.000000000005 -652.400661686637 -0.000000000004 -652.400661687 9 6.492614689285e+02 -3.376728531057e+03 1.148213292963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.805588 -18.762028 -18.743146 -10.030063 -9.983213 -9.980009 -9.940951 -9.937241 -9.913803 -9.906709 -9.904989 -9.904915 -9.904725 -9.903398 -1.009832 -0.940094 -0.927282 -0.787210 -0.735619 -0.702231 -0.677766 -0.655872 -0.635496 -0.592043 -0.550993 -0.526756 -0.508189 -0.458079 -0.444242 -0.423282 -0.414166 -0.411060 -0.395876 -0.387643 -0.381911 -0.374860 -0.370371 -0.366785 -0.363375 -0.359625 -0.347759 -0.344364 -0.335733 -0.331468 -0.317361 -0.307468 -0.301271 -0.275285 -0.261266 -0.228736 -0.207131 -0.193830 -0.104212 -0.047072 -0.025125 0.029670 0.064367 0.081728 0.092033 0.096766 0.104153 0.115989 0.128394 0.136204 0.138997 0.142037 0.149641 0.151859 0.154404 0.160056 0.166312 0.167372 0.167970 0.178491 0.181629 0.183148 0.202547 0.207672 0.223467 0.229515 0.241009 0.246165 0.253192 0.259665 0.264269 0.276692 0.282764 0.284920 0.293631 0.327818 0.339317 0.346610 0.351140 0.363096 0.374336 0.381776 0.390215 0.407116 0.410421 0.425333 0.443530 0.448811 0.459258 0.470056 0.478840 0.484514 0.494379 0.515201 0.531577 0.544285 0.556463 0.573643 0.593964 0.620255 0.633383 0.650624 0.677211 0.688429 0.732339 0.767593 0.789674 0.816612 0.838923 0.852411 0.884151 0.886962 0.917712 0.926583 0.931595 0.943805 0.952341 0.988297 0.994004 1.033932 1.044493 1.066623 1.067579 1.079763 1.081520 1.094630 1.109785 1.129977 1.161113 1.192028 1.202338 1.214325 1.281533 1.289256 1.302221 1.324142 1.391735 1.657812 1.758386 1.790517 22.328998 22.388135 22.520615 22.537322 22.607450 22.615943 22.623076 22.629170 22.657679 22.701762 22.764794 41.524006 41.562992 41.585260 29.114978 29.116751 29.116979 15.957515 15.958348 15.955338 15.956252 15.955200 15.953566 15.954801 15.955511 15.953013 15.955588 15.955154 2.456307 2.642141 2.798722 1.539441 1.547817 1.565458 1.502979 1.449647 1.506432 1.542820 1.759408 1.491803 1.590015 1.235347 1.528070 1.410716 1.548898 1.289188 1.530823 1.128849 1.060233 1.194446 1.473005 1.351289 1.176351 1.402300 1.303435 1.403969 1.573995 1.603662 1.596685 1.687018 2.018343 1.288010 2.374084 2.361234 1.610718 2.228083 1.760427 2.176730 1.755971 1.811254 1.730409 1.223359 1.169097 1.237937 1.255053 1.319545 1.157551 1.252361 1.229587 1.190556 1.110558 1.296465 1.452188 1.350511 1.178193 1.086844 1.235268 1.284401 1.184922 1.499568 1.650133 1.413061 1.440854 1.522038 1.191794 1.372472 1.443044 1.274049 1.729509 1.745372 1.631507 1.342138 1.648962 1.813888 1.729477 1.858356 1.953477 1.906036 1.923940 2.293847 1.960480 1.871556 1.836872 2.551330 2.231557 2.101590 1.969548 2.381176 2.249607 2.081627 2.765490 1.861831 2.303325 2.376041 2.421333 2.177758 2.058294 2.392418 2.608276 2.249157 2.482287 2.380070 2.522852 2.488712 2.411198 2.534733 2.807544 2.888180 2.971633 2.748774 2.814901 2.805809 2.923008 2.889076 2.957753 2.934669 2.932267 2.949705 2.805542 2.647067 2.650078 2.628081 2.642060 2.624473 2.757795 2.642452 2.741389 2.868835 2.649248 2.737809 2.695872 2.621126 3.057171 3.076618 2.929987 5.218333 5.246741 5.375353 57.412103 57.406341 57.408219 57.403130 57.394157 57.380685 57.390570 57.393359 57.404360 57.400791 57.391321 105.843358 105.844597 105.841757 6.492614689285D+02 PT3254.300S 2018-01-28T12:24:12.000+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 O O O 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 -0.282500 -0.169161 -0.194378 0.096181 0.477615 0.120034 -0.752516 -0.530916 0.532984 -0.592262 -0.839910 -0.825406 0.303830 -0.784334 0.238742 0.262540 0.235418 0.241688 0.261410 0.236927 0.248992 0.249537 0.232494 0.241645 0.235536 0.259320 0.258581 0.237910 0.00000 -9.98001 -9.94095 -9.93724 -9.91380 -9.90671 -9.90499 -9.90492 -9.90473 -9.90340 -1.00983 -0.94009 -0.92728 -0.78721 -0.73562 -0.70223 -0.67777 -0.65587 -0.63550 -0.59204 -0.55099 -0.52676 -0.50819 -0.45808 -0.44424 -0.42328 -0.41417 -0.41106 -0.39588 -0.38764 -0.38191 -0.37486 -0.37037 -0.36679 -0.36338 -0.35962 -0.34776 -0.34436 -0.33573 -0.33147 -0.31736 -0.30747 -0.30127 -0.27528 -0.26127 -0.22874 -0.20713 -0.19383 -0.10421 -0.04707 -0.02512 0.02967 0.06437 0.08173 0.09203 0.09677 0.10415 0.11599 0.12839 0.13620 0.13900 0.14204 0.14964 0.15186 0.15440 0.16006 0.16631 0.16737 0.16797 0.17849 0.18163 0.18315 0.20255 0.20767 0.22347 0.22951 0.24101 0.24616 0.25319 0.25967 0.26427 0.27669 0.28276 0.28492 0.29363 0.32782 0.33932 0.34661 0.35114 0.36310 0.37434 0.38178 0.39021 0.40712 0.41042 0.42533 0.44353 0.44881 0.45926 0.47006 0.47884 0.48451 0.49438 0.51520 0.53158 0.54428 0.55646 0.57364 0.59396 0.62025 0.63338 0.65062 0.67721 0.68843 0.73234 0.76759 0.78967 0.81661 0.83892 0.85241 0.88415 0.88696 0.91771 0.92658 0.93160 0.94380 0.95234 0.98830 0.99400 1.03393 1.04449 1.06662 1.06758 1.07976 1.08152 1.09463 1.10979 1.12998 1.16111 1.19203 1.20234 1.21433 1.28153 1.28926 1.30222 1.32414 1.39173 1.65781 1.75839 1.79052 22.32900 22.38813 22.52061 22.53732 22.60745 22.61594 22.62308 22.62917 22.65768 22.70176 22.76479 41.52401 41.56299 41.58526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13244 0.85920 0.95124 0.92228 1.05988 1.25643 1.09090 0.29108 0.47388 0.23681 1.13254 0.85912 0.97671 0.86645 1.23609 1.12993 0.99601 0.37842 0.27712 0.36825 1.13254 0.85912 0.97684 0.86411 1.18366 1.02079 1.16814 0.31355 0.37904 0.33317 1.17449 0.81372 0.73948 0.60778 0.70026 0.91382 0.89608 0.03389 -0.02116 0.04205 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0.50040 0.23543 0.50497 0.25301 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 O O O 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 -0.274148 -0.220642 -0.230979 0.099591 0.498681 0.161693 -0.737404 -0.556078 0.499601 -0.559577 -0.811354 -0.806822 0.306237 -0.763876 0.228089 0.266596 0.235805 0.236423 0.258571 0.229286 0.230637 0.253026 0.231470 0.239773 0.234572 0.244637 0.264173 0.242021 0.00000 -5.03700532e-01 -1.53284486e+00 3.83639519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2803 -3.8961 0.9751 4.2154 -66.5957 -85.5703 -85.5894 -1.9287 -0.2498 -1.2835 12.6561 -6.3185 -6.3376 -1.9287 -0.2498 -1.2835 5.0943 -11.1267 22.4414 -8.2833 9.7578 -21.9571 0.7420 4.1067 -4.5165 -2.8022 -1827.9034 -884.4051 -633.7176 9.7110 7.3845 -17.1715 -1.8278 45.7417 15.1145 -454.0277 -427.6449 -248.7460 -0.4659 16.9861 -2.4683 0 -652.4006617 6.213E-9 1.826E-5 9.4095014,-4.6976613,-4.7118401,-1.4339682,-0.185726,-0.9542461 C01 [X(C11H14O3)] -0.5037005 -1.5328449 0.3836395 @ -0.000005860 0.000002460 -0.000009172 -0.000001840 0.000004991 -0.000000557 -0.000030005 -0.000000553 -0.000027057 0.000016245 -0.000001782 0.000050881 -0.000054786 0.000012040 -0.000024870 -0.000001073 -0.000016704 -0.000008687 -0.000001426 0.000022100 -0.000032158 0.000022242 -0.000007207 0.000015856 0.000006462 0.000010021 -0.000010560 -0.000002016 -0.000009603 -0.000007949 0.000045443 -0.000008690 -0.000087728 -0.000021524 -0.000003648 0.000007512 0.000031231 -0.000011178 0.000029662 -0.000000062 0.000016080 -0.000001443 0.000009336 0.000004909 0.000001866 0.000004088 0.000002904 0.000005819 0.000000871 -0.000001278 0.000003778 0.000004039 -0.000000698 -0.000002192 0.000001720 0.000002358 0.000005385 -0.000005441 -0.000001497 0.000030982 -0.000005837 0.000003968 0.000031577 -0.000019369 -0.000000939 0.000031343 -0.000000379 0.000000399 -0.000000599 0.000008245 -0.000001309 0.000002925 0.000004288 -0.000001113 0.000002569 -0.000003404 -0.000006614 -0.000002984 0.000002445 -0.000007163 -0.000002004 -0.000003631 -0.000002255 -0.000002193 180.11589999999995 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000247777 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29942.inp" -scrdir="/scratch/" chk=000247777-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247777 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 16 16 16 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 15.9949146 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 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 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| 0.000124 0.000037 0.030142 0.006303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.189240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.8530896301 168 392 168 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 28 28 28 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 0 180.11589999999995 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821339 0.000000 2.330704 3.282515 0.000000 1.498003 2.453011 2.753638 0.000000 2.495802 3.753610 2.989728 1.524083 0.000000 2.503316 1.268850 2.885997 1.563742 2.607382 0.000000 2.392222 3.078184 4.248498 1.552032 2.523485 2.493073 0.000000 3.692324 4.162391 3.596015 2.495335 1.370656 2.899530 3.403647 0.000000 4.225189 3.648879 3.898113 2.913112 2.491926 2.484485 3.777682 1.465977 0.000000 3.775612 2.405320 3.597370 2.573399 2.915053 1.459553 3.411906 2.475063 1.382888 0.000000 2.914452 4.986772 3.575380 2.601940 1.509355 3.974123 3.270525 2.529352 3.891339 4.420220 0.000000 5.724930 4.929886 5.134084 4.422127 3.832699 3.882075 5.179307 2.549227 1.512977 2.529372 5.073268 0.000000 1.401757 3.149800 1.251279 2.457796 3.080753 2.960923 3.704691 4.064022 4.507837 4.067590 3.446661 5.902876 0.000000 2.392924 4.135131 2.470627 3.777354 4.475809 4.274938 4.745902 5.544535 6.011891 5.485872 4.543109 7.400957 1.510037 0.000000 2.628722 4.060235 4.683444 2.196384 2.767781 3.472992 1.102821 3.834156 4.528561 4.377206 2.973596 5.902312 3.997174 4.869159 0.000000 2.589726 2.757749 4.563039 2.169340 3.467653 2.657529 1.103026 4.330980 4.470641 3.786598 4.227348 5.870983 3.871447 4.691695 1.798318 0.000000 3.377960 3.478822 4.928565 2.194800 2.791075 2.752695 1.103157 3.261675 3.453407 3.226916 3.701848 4.677771 4.591584 5.752784 1.797064 1.798628 0.000000 4.582699 5.252738 4.329001 3.498798 2.135248 3.992723 4.303980 1.097507 2.201787 3.441664 2.744609 2.704118 4.872965 6.306630 4.558923 5.302393 4.090809 0.000000 4.646201 2.651116 4.305131 3.556547 4.009448 2.181448 4.266693 3.480070 2.166552 1.095532 5.512615 2.771614 4.832170 6.160382 5.299921 4.450145 4.007917 4.354707 0.000000 3.999045 5.882027 4.354196 3.530374 2.166418 4.770493 4.126827 2.656412 4.121222 4.938736 1.102920 5.040218 4.421263 5.524527 3.806631 5.157260 4.341275 2.408388 6.013685 0.000000 2.982909 5.241802 4.266946 2.818254 2.180432 4.348021 2.973389 3.318834 4.598367 4.980684 1.105831 5.837852 3.831839 4.731691 2.330552 3.886651 3.482520 3.599908 6.065973 1.794837 0.000000 2.780089 5.141945 3.080684 2.978120 2.161931 4.274588 3.894040 3.199235 4.462515 4.863336 1.106913 5.663970 2.924934 3.827440 3.614879 4.692967 4.518337 3.429792 5.918840 1.785720 1.772518 0.000000 6.265051 5.647365 5.955369 4.871123 4.148260 4.545957 5.373135 2.841305 2.169148 3.276005 5.252154 1.107281 6.617240 8.127212 5.993124 6.147352 4.703633 2.743580 3.577881 5.066405 5.917208 5.997848 0.000000 6.090780 5.547974 5.130882 4.936642 4.142862 4.497455 5.893321 2.836257 2.166537 3.244419 5.209303 1.107264 6.057105 7.524575 6.536075 6.633475 5.516515 2.705475 3.510974 5.048171 6.109796 5.662301 1.776519 0.000000 6.261884 4.958410 5.616390 4.977145 4.663334 4.113870 5.680758 3.489373 2.179729 2.656058 6.007968 1.102020 6.400987 7.862404 6.526677 6.213765 5.142538 3.784081 2.436950 6.072178 6.733889 6.560130 1.791425 1.790013 0.000000 2.518030 4.732030 3.285482 4.005228 4.664071 4.806905 4.702176 5.885655 6.530339 6.084543 4.450079 7.970172 2.165918 1.101589 4.586941 4.652496 5.773256 6.598793 6.847740 5.445205 4.405951 3.738442 8.589749 8.138824 8.511047 0.000000 2.826798 3.871348 3.028377 4.140465 5.111292 4.337645 4.973949 6.123453 6.374070 5.623351 5.391844 7.764303 2.137142 1.105391 5.233056 4.680429 5.970446 6.989393 6.145829 6.417474 5.522456 4.795844 8.536074 7.974778 8.090631 1.781758 0.000000 3.312683 4.927347 2.662198 4.587936 5.053161 5.012727 5.703421 6.011250 6.498575 6.072712 5.019777 7.788188 2.150829 1.100127 5.815354 5.731958 6.669725 6.665557 6.714931 5.884959 5.349898 4.143756 8.569313 7.762049 8.261530 1.811523 1.791799 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:12,11,14,7,8,10,9,5,13,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s4;s5;s8;s6s9;s5;s9;s1s3;s13;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0259520 0.5511308 0.5007621 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= 6328 NPrTT= 32214 LenC2= 6002 LenP2D= 20514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.01D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.043540531041 -652.144871231640 -0.101330700600 -652.173996330080 -0.029125098439 -651.731546022790 0.442450307290 -652.364634839304 -0.633088816514 -652.377062293890 -0.012427454586 -652.399751588906 -0.022689295017 -652.400565842453 -0.000814253546 -652.400610403661 -0.000044561208 -652.400621131639 -0.000010727979 -652.400640855569 -0.000019723930 -652.400640459859 0.000000395710 -652.400641073105 -0.000000613246 -652.400641100066 -0.000000026961 -652.400641150531 -0.000000050464 -652.400641152704 -0.000000002173 -652.400641152797 -0.000000000093 -652.400641152819 -0.000000000022 -652.400641152843 -0.000000000024 -652.400641153 19 6.492616247734e+02 -3.376729036899e+03 1.148213681343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 3.60D+02 1.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.54D+02 2.56D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.36D-01 5.36D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.92D-04 1.19D-03. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.21D-08 8.58D-06. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.04D-12 8.28D-08. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.55D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 9.82D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.883 2.159 129.559 -10.429 -2.990 103.148 276.259 25.797 282.292 -42.666 -16.647 188.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1422.600S 2018-01-28T12:30:13.000+01:00 -18.80558 -18.76203 -18.74313 -10.03006 -9.98321 -9.98000 -9.94093 -9.93723 -9.91379 -9.90671 -9.90499 -9.90490 -9.90472 -9.90340 -1.00983 -0.94009 -0.92728 -0.78720 -0.73561 -0.70223 -0.67777 -0.65587 -0.63549 -0.59204 -0.55099 -0.52675 -0.50818 -0.45807 -0.44424 -0.42328 -0.41417 -0.41106 -0.39587 -0.38764 -0.38191 -0.37486 -0.37037 -0.36678 -0.36337 -0.35962 -0.34776 -0.34436 -0.33573 -0.33146 -0.31735 -0.30746 -0.30127 -0.27528 -0.26126 -0.22874 -0.20712 -0.19382 -0.10421 -0.04707 -0.02511 0.02967 0.06437 0.08173 0.09204 0.09677 0.10415 0.11599 0.12840 0.13622 0.13901 0.14204 0.14965 0.15186 0.15441 0.16007 0.16631 0.16738 0.16797 0.17849 0.18163 0.18315 0.20256 0.20768 0.22347 0.22953 0.24101 0.24617 0.25319 0.25967 0.26427 0.27671 0.28278 0.28493 0.29364 0.32782 0.33935 0.34662 0.35114 0.36311 0.37436 0.38178 0.39021 0.40715 0.41044 0.42535 0.44357 0.44884 0.45928 0.47006 0.47889 0.48451 0.49439 0.51522 0.53158 0.54430 0.55647 0.57366 0.59395 0.62026 0.63339 0.65063 0.67722 0.68843 0.73235 0.76762 0.78968 0.81664 0.83895 0.85241 0.88416 0.88696 0.91772 0.92659 0.93160 0.94380 0.95235 0.98830 0.99402 1.03394 1.04451 1.06663 1.06757 1.07977 1.08152 1.09463 1.10979 1.12998 1.16111 1.19202 1.20234 1.21433 1.28154 1.28928 1.30222 1.32414 1.39175 1.65781 1.75840 1.79051 22.32901 22.38814 22.52062 22.53733 22.60745 22.61595 22.62308 22.62917 22.65768 22.70178 22.76481 41.52401 41.56300 41.58527 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 O O O 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 -0.274200 -0.220676 -0.230947 0.099445 0.498835 0.161660 -0.737396 -0.556011 0.499669 -0.559533 -0.811329 -0.806862 0.306233 -0.763850 0.228094 0.266582 0.235799 0.236402 0.258546 0.229274 0.230615 0.252997 0.231481 0.239784 0.234572 0.244639 0.264164 0.242013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.274200 -0.220676 -0.230947 0.099445 0.498835 0.161660 -0.006922 -0.319610 0.499669 -0.300986 -0.098443 -0.101025 0.306233 -0.013033 0.00000 5.43100636e-01 1.54716602e+00 2.48640911e-01 1.57882991e+02 2.15859405e+00 1.29558994e+02 -1.04287667e+01 -2.99004798e+00 1.03148016e+02 -11.0875 -4.9420 -0.0008 -0.0008 -0.0004 10.0673 38.6425 72.9428 76.2856 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 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 38.5236 72.9309 76.2787 85.8013 121.8263 124.4228 132.1099 172.9804 202.8599 225.2772 236.1960 254.1039 265.2431 277.7469 318.3675 341.4768 361.7164 459.7869 489.5630 522.0846 549.6274 557.3123 586.5336 588.2412 606.6202 710.6800 726.5609 828.9348 854.2139 870.5516 879.1235 927.7515 947.2964 990.9434 996.7108 1021.3320 1031.3377 1040.2309 1044.5372 1050.5685 1101.7612 1115.7571 1165.0623 1210.7407 1230.6394 1259.5952 1328.2090 1373.8876 1381.3731 1383.9663 1394.0972 1396.5992 1452.3545 1453.1554 1453.7572 1458.5212 1460.5607 1461.6848 1464.5275 1471.1377 1568.8236 1583.0670 1643.9555 1658.1648 2972.9699 2976.3004 2997.7210 3006.2024 3047.3861 3050.3315 3090.9263 3098.8789 3099.0283 3106.3168 3108.3099 3116.5007 3139.7459 3149.0951 4.3321 1.5560 3.2928 2.1158 1.6883 1.4400 1.7913 2.6155 2.3515 1.2897 2.9236 2.7979 2.0896 3.1946 4.6756 4.7341 4.3221 3.9358 5.8379 3.3577 3.6718 4.3796 3.6299 3.4489 4.0729 3.2279 5.4012 3.0829 1.3997 2.4563 1.4363 3.4198 2.7073 2.1272 1.7918 1.4732 1.9446 1.6646 1.6046 2.3982 1.9950 2.8565 2.1423 4.0648 2.0413 3.9425 1.9296 1.4343 1.2371 1.6842 1.3724 1.2209 1.0576 1.0554 1.0587 1.0651 1.0907 1.0527 1.0852 1.0631 9.2897 6.4689 9.8854 6.5781 1.0381 1.0371 1.0334 1.0376 1.0963 1.0956 1.0994 1.0984 1.0950 1.1010 1.1011 1.0914 1.1022 1.0924 0.0038 0.0049 0.0113 0.0092 0.0148 0.0131 0.0184 0.0461 0.0570 0.0386 0.0961 0.1064 0.0866 0.1452 0.2792 0.3252 0.3332 0.4902 0.8244 0.5392 0.6535 0.8015 0.7358 0.7031 0.8830 0.9605 1.6799 1.2481 0.6017 1.0968 0.6540 1.7343 1.4314 1.2307 1.0487 0.9054 1.2186 1.0612 1.0315 1.5595 1.4268 2.0952 1.7133 3.5107 1.8214 3.6854 2.0056 1.5951 1.3908 1.9006 1.5715 1.4031 1.3144 1.3131 1.3183 1.3349 1.3709 1.3252 1.3714 1.3556 13.4710 9.5516 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