Gaussian 09 GINC-KIMIK2035 CBGUSER 000078946 EM64L-G09RevD.01 12-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 112.08500000000001 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-744.inp" -scrdir="/scratch/" chk=000078946.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 9 21 3 5 7 10 6 9 11 5 6 8 12 13 14 15 16 8 17 18 19 20 1.4172 0.9724 1.5518 1.5343 1.5112 1.0909 1.5606 1.5215 1.0991 1.5319 1.5457 1.5102 1.0902 1.0976 1.096 1.0959 1.0957 1.3411 1.0781 1.0782 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 5 5 7 2 2 2 6 6 9 5 5 5 6 6 8 2 2 2 4 4 13 3 3 3 4 4 15 2 2 8 4 4 7 1 1 1 3 3 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 21 5 7 10 7 10 10 6 9 11 9 11 11 6 8 12 8 12 12 4 13 14 13 14 14 4 15 16 15 16 16 8 17 17 7 18 18 3 19 20 19 20 20 107.1289 100.202 109.8337 116.1232 98.6125 114.7162 115.0785 102.3637 115.1231 108.0539 113.5773 108.8916 108.512 101.5645 98.8371 115.4998 107.7094 116.117 114.9848 93.578 113.4935 113.4484 113.5084 113.2827 108.9832 102.721 109.6805 112.9852 110.5881 112.405 108.3846 107.2132 126.2064 126.4832 107.1943 126.2491 126.4847 108.7184 108.8493 108.4054 112.4808 110.1524 108.148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 21 21 21 5 5 5 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 2 2 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 3 19 20 6 9 11 6 9 11 6 9 11 4 13 14 4 13 14 4 13 14 8 17 8 17 8 17 4 15 16 4 15 16 4 15 16 1 19 20 1 19 20 1 19 20 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 7 18 7 18 7 18 4 18 4 18 179.2021 -57.9588 59.4584 39.0714 162.7861 -75.7683 -64.0292 59.6855 -178.8689 163.2262 -73.0592 48.3864 -58.9163 -176.495 58.3942 53.1656 -64.4132 170.4761 175.961 58.3823 -66.7285 68.9527 -107.6394 -35.2329 148.175 -157.7661 25.6418 -3.1425 -120.7623 118.2028 -127.8854 114.4948 -6.5401 111.0841 -6.5357 -127.5706 61.974 -58.6495 -179.3758 179.534 58.9105 -61.8158 -59.2229 -179.8464 59.4273 57.2095 174.7758 -60.2392 -53.0356 64.5308 -170.4843 -176.2478 -58.6815 66.3035 -33.9866 82.9884 -155.7272 69.3076 -173.7174 -52.433 -160.1235 -43.1485 78.1359 34.7121 -148.2202 -70.5133 106.5544 158.2926 -24.6397 0.3718 -176.687 176.9518 -0.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3035 LenP2D= 11316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.71D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00483 0.01230 0.01429 0.01608 0.01714 0.01906 0.02389 0.03123 0.03726 0.04027 0.04312 0.04465 0.04634 0.05109 0.05411 0.05466 0.05502 0.05902 0.06051 0.06685 0.06725 0.07548 0.07844 0.09378 0.11253 0.11461 0.11856 0.13323 0.13588 0.15145 0.15767 0.16942 0.17250 0.22234 0.23291 0.23710 0.24288 0.25220 0.26798 0.28048 0.30525 0.31049 0.33807 0.33982 0.34116 0.34141 0.34176 0.34273 0.34375 0.34722 0.34790 0.36215 0.36235 0.43103 0.51528 0.52945 RFO step: Lambda=-6.22968785D-06. 1 2 3 0.00209729 0.00000409 0.00000000 0.00000351 0.00000250 0.00000250 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.78596 1.87084 2.99282 2.95367 2.89800 2.07598 2.97504 2.88834 2.09182 2.95385 2.98792 2.89984 2.08051 2.08463 2.09119 2.08882 2.08976 2.58201 2.06679 2.06766 2.10116 2.10271 1.90992 1.73527 1.87530 1.97744 1.75037 2.05987 2.02947 1.79309 2.00594 1.88311 1.97666 1.92330 1.87910 1.75237 1.74957 2.05047 1.84994 1.99454 2.02935 1.63628 1.96925 1.97769 1.96937 1.97723 1.92087 1.79861 1.94280 1.96321 1.93568 1.94149 1.88247 1.87549 2.17946 2.22404 1.87201 2.17958 2.22646 1.86954 1.93706 1.93048 1.91747 1.91600 1.89338 3.13317 -1.05689 1.04560 0.68025 2.83515 -1.35164 -1.13492 1.01998 3.11637 2.88211 -1.24618 0.85021 -1.03814 -3.07525 1.01027 0.87854 -1.15857 2.92695 3.10082 1.06371 -1.13396 1.22419 -1.82522 -0.58021 2.65356 -2.82252 0.41125 -0.04566 -2.12129 2.04691 -2.21995 1.98761 -0.12738 1.95726 -0.11836 -2.23335 1.07906 -1.02655 -3.10727 3.13280 1.02719 -1.05353 -1.01955 -3.12516 1.07730 1.01221 3.04922 -1.03659 -0.88205 1.15496 -2.93084 -3.09765 -1.06064 1.13675 -0.60536 1.47521 -2.71283 1.20852 -2.99409 -0.89895 -2.81659 -0.73601 1.35913 0.58962 -2.65396 -1.22631 1.81329 2.81925 -0.42434 -0.00580 -3.04182 3.04056 0.00454 0.00107 -0.00014 0.00050 -0.00020 -0.00035 -0.00006 -0.00051 -0.00034 -0.00012 -0.00032 0.00050 -0.00021 -0.00011 -0.00007 -0.00014 -0.00009 -0.00015 -0.00001 -0.00015 -0.00015 -0.00024 -0.00020 0.00014 0.00002 -0.00002 0.00001 0.00005 -0.00005 -0.00001 -0.00001 -0.00010 -0.00003 0.00019 -0.00004 -0.00001 0.00002 0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00003 0.00005 -0.00001 -0.00006 0.00000 -0.00005 -0.00002 0.00008 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00002 0.00000 -0.00007 0.00006 -0.00007 -0.00008 -0.00001 -0.00006 0.00011 0.00001 -0.00011 0.00005 -0.00004 -0.00010 0.00007 -0.00003 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00004 0.00004 -0.00002 0.00007 0.00007 0.00001 -0.00002 -0.00002 -0.00007 -0.00006 -0.00004 -0.00006 -0.00001 0.00001 -0.00002 0.00005 0.00007 0.00004 -0.00001 0.00004 -0.00005 0.00003 0.00007 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00001 -0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00006 0.00001 0.00162 0.00038 0.00119 -0.00099 -0.00061 -0.00016 -0.00101 -0.00017 -0.00014 -0.00055 0.00108 -0.00075 -0.00016 -0.00012 -0.00029 -0.00010 0.00004 -0.00060 -0.00011 -0.00014 -0.00038 -0.00054 -0.00102 -0.00094 -0.00017 -0.00166 0.00061 0.00133 0.00078 0.00002 -0.00064 -0.00028 0.00059 0.00100 -0.00061 -0.00039 0.00047 0.00072 -0.00068 -0.00096 0.00077 0.00034 -0.00044 -0.00027 -0.00039 -0.00041 0.00100 -0.00004 0.00096 0.00039 -0.00053 -0.00083 0.00003 0.00015 -0.00073 0.00051 0.00006 -0.00081 0.00058 0.00019 -0.00075 -0.00079 0.00023 0.00024 0.00086 -0.00114 -0.00116 -0.00110 0.00137 0.00174 0.00034 0.00110 0.00147 0.00007 0.00148 0.00186 0.00046 -0.00107 -0.00067 -0.00143 -0.00134 -0.00094 -0.00170 0.00099 0.00138 0.00062 0.00025 0.00100 0.00109 0.00184 -0.00155 -0.00080 -0.00136 -0.00118 -0.00218 -0.00092 -0.00074 -0.00174 -0.00125 -0.00107 -0.00207 0.00007 0.00073 -0.00062 0.00007 0.00072 -0.00063 0.00129 0.00194 0.00059 0.00037 -0.00007 0.00062 0.00106 0.00062 0.00132 -0.00074 -0.00117 -0.00048 0.00098 0.00183 0.00096 0.00117 0.00202 0.00115 0.00092 0.00177 0.00090 -0.00042 -0.00217 0.00002 -0.00174 0.00131 -0.00044 -0.00047 0.00144 -0.00134 0.00057 0.00240 -0.00031 0.00231 -0.00035 -0.00127 -0.00008 -0.00215 -0.00092 -0.00021 -0.00091 0.00206 -0.00009 -0.00024 -0.00004 -0.00032 -0.00018 -0.00038 0.00042 -0.00030 -0.00027 -0.00052 -0.00038 0.00035 0.00154 -0.00080 0.00009 -0.00043 -0.00062 0.00028 0.00049 -0.00036 -0.00193 0.00161 -0.00019 0.00021 0.00005 -0.00008 -0.00084 0.00023 -0.00004 0.00066 -0.00007 0.00082 0.00071 -0.00046 0.00043 -0.00118 -0.00029 0.00054 0.00044 0.00002 -0.00073 0.00002 -0.00073 0.00003 0.00067 0.00035 -0.00016 0.00019 -0.00079 -0.00035 0.00008 0.00031 0.00002 0.00072 -0.00419 -0.00451 -0.00378 -0.00470 -0.00256 -0.00392 -0.00460 -0.00246 -0.00382 -0.00439 -0.00225 -0.00361 0.00259 0.00290 0.00325 0.00204 0.00235 0.00270 0.00167 0.00198 0.00233 -0.00219 -0.00194 -0.00349 -0.00323 -0.00254 -0.00229 0.00518 0.00506 0.00435 0.00437 0.00426 0.00354 0.00314 0.00302 0.00231 -0.00205 -0.00133 -0.00241 -0.00046 0.00026 -0.00082 0.00049 0.00121 0.00012 0.00067 0.00142 -0.00022 0.00044 0.00119 -0.00045 0.00017 0.00092 -0.00072 -0.00391 -0.00344 -0.00389 -0.00393 -0.00345 -0.00390 -0.00289 -0.00242 -0.00287 -0.00264 0.00122 -0.00272 0.00114 -0.00336 0.00050 0.00382 -0.00015 0.00351 -0.00046 0.00403 0.00007 0.00351 -0.00135 -0.00188 -0.00025 -0.00316 -0.00109 -0.00035 -0.00146 0.00314 -0.00085 -0.00040 -0.00016 -0.00061 -0.00028 -0.00034 -0.00018 -0.00041 -0.00040 -0.00090 -0.00092 -0.00067 0.00059 -0.00097 -0.00156 0.00018 0.00071 0.00105 0.00050 -0.00101 -0.00221 0.00220 0.00081 -0.00040 -0.00035 0.00038 -0.00012 -0.00046 -0.00100 0.00143 0.00027 0.00038 0.00043 -0.00085 0.00002 -0.00018 -0.00034 0.00150 0.00083 -0.00051 -0.00156 0.00004 -0.00058 -0.00070 0.00118 0.00040 -0.00096 0.00077 -0.00060 -0.00109 -0.00071 0.00054 0.00026 0.00158 -0.00533 -0.00567 -0.00488 -0.00334 -0.00082 -0.00358 -0.00350 -0.00099 -0.00374 -0.00291 -0.00040 -0.00315 0.00152 0.00224 0.00181 0.00070 0.00141 0.00099 0.00266 0.00337 0.00295 -0.00195 -0.00094 -0.00240 -0.00139 -0.00410 -0.00309 0.00382 0.00389 0.00217 0.00346 0.00353 0.00181 0.00188 0.00195 0.00023 -0.00197 -0.00060 -0.00303 -0.00039 0.00098 -0.00145 0.00178 0.00315 0.00071 0.00103 0.00135 0.00040 0.00150 0.00181 0.00087 -0.00057 -0.00026 -0.00120 -0.00293 -0.00161 -0.00293 -0.00276 -0.00143 -0.00276 -0.00197 -0.00065 -0.00197 -0.00306 -0.00095 -0.00270 -0.00059 -0.00205 0.00006 0.00334 0.00129 0.00217 0.00011 2.78998 1.87091 2.99633 2.95232 2.89612 2.07573 2.97188 2.88725 2.09147 2.95239 2.99106 2.89899 2.08011 2.08447 2.09058 2.08854 2.08943 2.58184 2.06637 2.06726 2.10026 2.10179 1.90925 1.73587 1.87433 1.97589 1.75055 2.06058 2.03052 1.79359 2.00494 1.88091 1.97886 1.92411 1.87869 1.75203 1.74995 2.05034 1.84948 1.99354 2.03078 1.63654 1.96962 1.97812 1.96852 1.97725 1.92069 1.79828 1.94430 1.96404 1.93517 1.93993 1.88251 1.87490 2.17877 2.22523 1.87241 2.17861 2.22723 1.86894 1.93597 1.92977 1.91802 1.91626 1.89496 3.12784 -1.06256 1.04072 0.67692 2.83432 -1.35522 -1.13842 1.01899 3.11263 2.87920 -1.24658 0.84706 -1.03661 -3.07301 1.01208 0.87924 -1.15716 2.92794 3.10347 1.06708 -1.13101 1.22224 -1.82617 -0.58261 2.65216 -2.82662 0.40816 -0.04184 -2.11740 2.04907 -2.21649 1.99113 -0.12558 1.95915 -0.11641 -2.23312 1.07709 -1.02715 -3.11031 3.13241 1.02817 -1.05499 -1.01778 -3.12202 1.07801 1.01324 3.05056 -1.03618 -0.88055 1.15677 -2.92997 -3.09821 -1.06089 1.13555 -0.60829 1.47360 -2.71576 1.20576 -2.99553 -0.90170 -2.81856 -0.73666 1.35716 0.58656 -2.65491 -1.22901 1.81270 2.81720 -0.42427 -0.00245 -3.04053 3.04273 0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001067 0.000143 0.008022 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.807890e-06 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 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 9 21 3 5 7 10 6 9 11 5 6 8 12 13 14 15 16 8 17 18 19 20 1.4743 0.99 1.5837 1.563 1.5336 1.0986 1.5743 1.5284 1.1069 1.5631 1.5811 1.5345 1.101 1.1031 1.1066 1.1054 1.1059 1.3663 1.0937 1.0942 1.1119 1.1127 -DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 9 3 3 3 5 5 7 2 2 2 6 6 9 5 5 5 6 6 8 2 2 2 4 4 13 3 3 3 4 4 15 2 2 8 4 4 7 1 1 1 3 3 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 21 5 5 5 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 2 2 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 19 20 6 9 11 6 9 11 6 9 11 4 13 14 4 13 14 4 13 14 8 17 8 17 8 17 4 15 16 4 15 16 4 15 16 1 19 20 1 19 20 1 19 20 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 7 18 7 18 7 18 4 18 4 179.5177 -60.5551 59.9085 38.9756 162.4419 -77.4433 -65.026 58.4403 178.5551 165.1326 -71.4011 48.7136 -59.4809 -176.1986 57.8844 50.3364 -66.3813 167.7017 177.6637 60.946 -64.9711 70.141 -104.5777 -33.2437 152.0376 -161.7185 23.5628 -2.6161 -121.5407 117.2791 -127.1938 113.8815 -7.2986 112.143 -6.7817 -127.9618 61.8257 -58.8171 -178.0336 179.4963 58.8535 -60.363 -58.416 -179.0587 61.7247 57.9952 174.7072 -59.392 -50.5377 66.1743 -167.9249 -177.4821 -60.7701 65.1308 -34.6846 84.5235 -155.4336 69.243 -171.5489 -51.506 -161.3786 -42.1705 77.8724 33.783 -152.0607 -70.2623 103.894 161.5311 -24.3127 -0.3321 -174.2834 174.2112 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991182 0.000000 2.388994 1.551766 0.000000 4.648750 2.234792 2.426345 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0.05842 -1.78042 1.07412 0.04735 0.65752 -0.38723 -0.15415 0.09132 -0.23739 0.13439 0.01463 0.01457 -0.25593 -0.13815 0.07785 -0.13770 -0.24883 0.22600 -0.17134 -0.40407 -0.18311 -0.02764 -0.02791 -0.02876 -0.00878 0.00314 0.02258 -0.02625 0.02885 -0.00586 -0.03518 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85954 0.94233 0.90183 1.04787 1.25907 1.16073 0.25218 0.45345 0.42641 1.17430 0.81409 0.72840 0.58486 0.87179 0.87876 0.88845 0.06360 0.06500 0.15311 1.17433 0.81407 0.72807 0.54824 0.87198 0.86152 0.89061 -0.00850 0.08262 0.10838 1.17431 0.81412 0.72993 0.56897 0.90305 0.87858 0.85666 0.17788 0.08139 0.01530 1.17433 0.81407 0.72986 0.63162 0.87555 0.90090 0.88348 0.16406 0.26616 0.11334 1.17429 0.81418 0.72374 0.64081 0.84658 0.89839 0.91887 0.08744 0.19073 0.24071 1.17443 0.81406 0.75462 0.50795 0.84145 0.89860 0.86075 0.12843 0.17018 0.10110 1.17443 0.81406 0.75525 0.49589 0.85594 0.85536 0.88926 0.15789 0.05192 0.19174 1.17435 0.81416 0.74644 0.62807 0.84689 0.88678 0.88454 0.11844 0.17375 0.16478 0.52186 0.20942 0.52032 0.22584 0.52389 0.23150 0.51724 0.22652 0.52166 0.25737 0.51995 0.24820 0.51882 0.25700 0.52123 0.22752 0.52121 0.23180 0.52319 0.26780 0.52542 0.27515 0.50096 0.15592 -0.4132 -0.8174 1.5238 1.7779 -51.2108 -54.0791 -53.5695 -0.6106 -5.0294 1.5533 1.7423 -1.1259 -0.6164 -0.6106 -5.0294 1.5533 -22.4452 5.6620 -0.6513 -1.8526 1.6752 20.1520 2.0959 2.6072 -0.0637 -1.9535 -711.1289 -327.7150 -256.5814 -25.4809 -47.5339 -4.1407 6.5558 14.7908 1.4661 -197.1601 -177.7569 -94.4364 8.0801 1.4571 2.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008920 0.000000 2.415779 1.583735 0.000000 4.714144 2.281679 2.470403 0.000000 4.431005 1.563015 2.400386 1.563112 0.000000 3.850936 2.467000 1.574322 1.581140 2.415769 0.000000 3.606910 1.533556 2.513245 2.337892 2.377197 2.883820 0.000000 4.574669 2.340064 2.914072 1.534527 2.377213 2.488336 1.366343 0.000000 1.474264 2.623964 1.528445 3.658577 3.813621 2.591273 3.027094 3.617791 0.000000 2.851344 1.098559 2.256405 3.339845 2.294174 3.459170 2.247324 3.318352 3.022618 0.000000 2.612066 2.193372 1.106946 3.163978 2.744516 2.215206 3.465993 3.892697 2.142022 2.507394 0.000000 5.774154 3.339792 3.462019 1.100959 2.289933 2.267958 3.318470 2.250013 4.648701 4.358610 4.029906 0.000000 5.228205 2.235596 3.421796 2.235767 1.103137 3.432844 2.685353 2.683241 4.742469 2.702268 3.772130 2.695253 0.000000 4.693129 2.244245 2.625718 2.244005 1.106610 2.658626 3.388376 3.388816 4.144543 2.734044 2.518467 2.728654 1.810760 0.000000 4.476840 3.243111 2.228310 2.229156 2.867879 1.105357 3.911921 3.465228 3.295048 4.124248 2.361462 2.536491 3.894291 2.686292 0.000000 4.074810 3.222230 2.243428 2.233775 3.381465 1.105855 3.213727 2.669743 2.633070 4.220651 3.015099 2.749805 4.313799 3.748847 1.787291 0.000000 3.658189 2.337943 3.272139 3.408246 3.398828 3.836467 1.093696 2.208964 3.354783 2.674454 4.212532 4.350018 3.564463 4.391563 4.898273 3.998178 0.000000 5.385051 3.410974 3.871629 2.339297 3.399413 3.241872 2.210662 1.094160 4.357259 4.350322 4.891756 2.678600 3.563130 4.392227 4.179487 3.106144 2.698151 0.000000 2.140990 2.868024 2.174233 3.644265 4.069437 2.830333 2.663429 3.186001 1.111885 3.395877 3.072277 4.610222 4.878468 4.642232 3.745243 2.562457 2.786378 3.712634 0.000000 2.136906 3.575295 2.173764 4.215347 4.547710 2.841483 4.017776 4.378624 1.112705 4.016120 2.486761 5.072312 5.562955 4.710659 3.270917 2.671411 4.396525 5.028306 1.805222 0.000000 0.990007 3.913438 3.287999 5.525416 5.365764 4.598930 4.284905 5.244956 2.030916 3.753595 3.521939 6.574728 6.146257 5.667485 5.237973 4.634411 4.150385 5.938807 2.417513 2.408411 0.000000 3.0311194 1.3103350 1.2276080 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3034 LenP2D= 11283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.98D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.488677680210 -386.531803710812 -0.043126030602 -386.689874095955 -0.158070385143 -386.691176536592 -0.001302440638 -386.693731858772 -0.002555322180 -386.693946019824 -0.000214161052 -386.693967917996 -0.000021898172 -386.693970022037 -0.000002104040 -386.694113473257 -0.000143451220 -386.694113665053 -0.000000191796 -386.694113657877 0.000000007176 -386.694113671369 -0.000000013492 -386.694113672141 -0.000000000772 -386.694113672301 -0.000000000160 -386.694113672310 -0.000000000009 -386.694113672307 0.000000000003 -386.694113672 16 3.853711836652e+02 -1.844018149558e+03 6.004581988832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532636. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62573854e-01 -3.21597023e-01 5.99494127e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013450111 0.018496777 -0.026783715 -0.002059789 0.016415399 -0.015301043 -0.005500894 -0.001380326 0.006985460 0.020760717 -0.003053001 0.003683609 0.005412006 -0.006024584 -0.016140052 -0.005538515 -0.006572776 -0.000803627 -0.014690066 0.012763304 0.000643088 0.011872588 -0.003719425 0.014157211 0.013011379 -0.013475282 0.005315890 -0.007882446 0.001228604 -0.002099332 -0.004402698 -0.000861457 -0.003472866 0.004601255 -0.006617818 0.002613226 0.001944796 0.002401281 0.000054412 -0.001164025 -0.005371587 -0.005631611 0.001249814 -0.006530152 -0.000268356 -0.000607385 -0.000781682 0.005524744 -0.005638132 0.008836134 0.002633709 0.005770593 -0.000036738 0.009438056 0.011184891 0.001658846 0.010116293 0.000719418 -0.013799258 0.005562242 -0.015593397 0.006423741 0.003772658 0.026783715 0.009002962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.703762138195 -386.703838415118 -0.000076276922 -386.703833740962 0.000004674156 -386.703842718922 -0.000008977960 -386.703842870369 -0.000000151447 -386.703842877704 -0.000000007336 -386.703842877876 -0.000000000172 -386.703842877919 -0.000000000043 -386.703842877912 0.000000000008 -386.703842877922 -0.000000000010 -386.703842878 10 3.846819425491e+02 -1.830826293725e+03 5.943227002162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22531882. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.26538 0.15744 0.24003 -0.12504 0.15073 0.00616 0.29830 -0.18805 0.00122 -0.01478 0.23335 -0.21961 0.05547 -0.10729 0.19183 0.15180 -1.99673 0.37596 -0.01443 -0.57663 -0.22538 -0.03991 0.06551 -0.19939 0.11797 -0.04690 0.05530 -0.19811 -0.13502 0.08743 -0.09208 0.03641 -0.32861 -0.12309 -0.39033 -0.14292 0.02398 -0.02273 -0.02319 -0.01150 0.00623 0.02025 -0.00314 -0.03792 -0.00282 -0.03959 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13237 0.85949 0.94469 0.91975 1.04162 1.24614 1.14409 0.27077 0.46246 0.43871 1.17438 0.81411 0.72762 0.60514 0.86245 0.86486 0.87571 0.07388 0.07274 0.14756 1.17438 0.81408 0.72714 0.55764 0.86364 0.85233 0.88446 -0.00333 0.08903 0.11215 1.17439 0.81414 0.72839 0.59442 0.88868 0.86630 0.84356 0.17693 0.08536 0.02881 1.17439 0.81412 0.72875 0.64516 0.86611 0.89380 0.87214 0.16391 0.24909 0.11301 1.17435 0.81420 0.72234 0.65618 0.83591 0.88969 0.91065 0.09508 0.19484 0.22392 1.17448 0.81410 0.75403 0.52716 0.83463 0.87992 0.85648 0.13181 0.16660 0.10017 1.17449 0.81411 0.75451 0.51748 0.84638 0.83869 0.88498 0.15556 0.06386 0.18376 1.17444 0.81416 0.74339 0.65136 0.82813 0.87215 0.87386 0.11736 0.17556 0.15989 0.51753 0.22111 0.51680 0.23419 0.51878 0.24757 0.51444 0.23920 0.51588 0.27173 0.51572 0.25544 0.51488 0.26982 0.51426 0.24308 0.51408 0.24894 0.51419 0.27855 0.51607 0.28664 0.49122 0.16771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.460081 -0.218445 -0.071516 -0.200965 -0.520486 -0.517166 -0.239388 -0.233815 -0.410306 0.261361 0.249009 0.233649 0.246366 0.212384 0.228839 0.215294 0.242667 0.236973 0.207262 0.197296 0.341067 0.00000 -1.79099321e-01 -3.38899059e-01 6.09922215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4552 -0.8614 1.5503 1.8310 -51.4779 -54.2537 -53.5984 -1.3968 -4.6427 1.4902 1.6321 -1.1437 -0.4884 -1.3968 -4.6427 1.4902 -24.4840 4.0078 0.4469 -3.1844 2.3033 19.2342 2.5024 2.2630 0.3568 -1.9644 -718.2558 -335.2087 -267.0723 -30.0839 -43.7734 -2.7294 6.1132 15.5284 2.0425 -198.2632 -182.8822 -97.5288 6.6802 0.3803 4.4100 0 -386.7038429 1.731E-9 3.294E-4 1.2134423,-0.8503424,-0.3630999,-1.0385154,-3.4517415,1.1079017 C01 [X(C8H12O1)] -0.1790993 -0.3388991 0.6099222 @ -0.000742725 0.000680031 -0.000356068 0.000491439 0.000500273 0.000027119 -0.000138073 -0.000900925 0.000955102 0.000523664 0.000535413 -0.000119611 -0.000237634 -0.000018208 0.000278866 -0.000894023 -0.000139729 -0.000252850 -0.000229366 0.000004336 -0.000141810 -0.000074735 -0.000182612 0.000035514 0.000855427 -0.000622658 0.000522883 0.000043570 -0.000072459 -0.000008387 0.000070057 0.000157839 0.000014676 -0.000090367 0.000053274 -0.000094597 0.000016187 -0.000102080 0.000004501 0.000129461 0.000160080 0.000033434 0.000068941 0.000088704 0.000040571 0.000120166 0.000009612 -0.000137034 0.000065120 -0.000087579 -0.000120339 -0.000055414 -0.000040000 -0.000124836 -0.000053724 -0.000069011 -0.000252534 0.000099792 0.000136723 -0.000125164 0.000032237 -0.000091024 -0.000179437 112.08500000000001 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000078946 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13463.inp" -scrdir="/scratch/" chk=000078946-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 000078946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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| 0.001085 0.000319 0.023192 0.005544 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.153132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.1178024294 114 264 114 34 34 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 21 21 21 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 0 112.08500000000001 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008920 0.000000 2.415779 1.583735 0.000000 4.714144 2.281679 2.470403 0.000000 4.431006 1.563016 2.400387 1.563112 0.000000 3.850936 2.467001 1.574323 1.581140 2.415769 0.000000 3.606910 1.533556 2.513245 2.337892 2.377198 2.883820 0.000000 4.574669 2.340063 2.914072 1.534527 2.377213 2.488335 1.366343 0.000000 1.474264 2.623964 1.528445 3.658577 3.813621 2.591273 3.027094 3.617790 0.000000 2.851344 1.098559 2.256404 3.339845 2.294175 3.459170 2.247324 3.318352 3.022617 0.000000 2.612066 2.193372 1.106945 3.163978 2.744516 2.215207 3.465993 3.892697 2.142021 2.507393 0.000000 5.774154 3.339792 3.462019 1.100959 2.289934 2.267957 3.318470 2.250012 4.648701 4.358610 4.029907 0.000000 5.228205 2.235597 3.421796 2.235767 1.103137 3.432844 2.685354 2.683241 4.742469 2.702268 3.772130 2.695252 0.000000 4.693129 2.244245 2.625718 2.244005 1.106609 2.658626 3.388376 3.388816 4.144543 2.734044 2.518467 2.728654 1.810760 0.000000 4.476840 3.243111 2.228310 2.229155 2.867879 1.105357 3.911921 3.465227 3.295048 4.124248 2.361463 2.536490 3.894291 2.686292 0.000000 4.074810 3.222231 2.243429 2.233775 3.381466 1.105855 3.213727 2.669743 2.633071 4.220652 3.015100 2.749804 4.313799 3.748848 1.787291 0.000000 3.658189 2.337943 3.272139 3.408246 3.398829 3.836467 1.093696 2.208964 3.354783 2.674454 4.212532 4.350018 3.564463 4.391563 4.898273 3.998178 0.000000 5.385051 3.410974 3.871629 2.339297 3.399413 3.241872 2.210662 1.094160 4.357259 4.350322 4.891756 2.678600 3.563130 4.392226 4.179487 3.106144 2.698151 0.000000 2.140990 2.868024 2.174234 3.644265 4.069437 2.830333 2.663429 3.186001 1.111885 3.395876 3.072277 4.610222 4.878468 4.642232 3.745243 2.562457 2.786379 3.712634 0.000000 2.136906 3.575295 2.173764 4.215347 4.547710 2.841482 4.017776 4.378623 1.112706 4.016119 2.486761 5.072312 5.562955 4.710658 3.270916 2.671411 4.396525 5.028306 1.805222 0.000000 0.990007 3.913438 3.287998 5.525415 5.365764 4.598930 4.284905 5.244955 2.030916 3.753595 3.521938 6.574728 6.146257 5.667485 5.237973 4.634412 4.150385 5.938807 2.417512 2.408411 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:8,7,5,6,9,4,2,3,1/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s4s7;s1s3;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.0311192 1.3103350 1.2276080 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= 3081 NPrTT= 15450 LenC2= 3034 LenP2D= 11283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.98D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.517173257972 -386.553814034037 -0.036640776065 -386.698359427852 -0.144545393814 -386.700143141238 -0.001783713386 -386.703417026327 -0.003273885090 -386.703695319736 -0.000278293409 -386.703721590034 -0.000026270298 -386.703724219486 -0.000002629452 -386.703887348107 -0.000163128621 -386.703887598328 -0.000000250220 -386.703887568742 0.000000029586 -386.703887609954 -0.000000041212 -386.703887611075 -0.000000001122 -386.703887611271 -0.000000000195 -386.703887611274 -0.000000000004 -386.703887611283 -0.000000000009 -386.703887611 16 3.846817792992e+02 -1.830826091310e+03 5.943226219700e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22532074. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22533629. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 9.67D+01 5.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 2.37D+01 1.87D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 6.85D-02 3.43D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 1.24D-05 3.80D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 2.01D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 6.80D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.737 4.161 77.935 -2.357 -0.170 74.514 144.221 16.902 133.682 -15.170 -4.858 128.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.700S 2017-06-12T12:02:08.000+02:00 -18.75170 -9.93476 -9.90092 -9.89629 -9.89403 -9.89092 -9.88977 -9.88830 -9.88553 -0.91625 -0.79443 -0.68283 -0.64594 -0.62740 -0.57834 -0.50749 -0.49276 -0.45964 -0.44847 -0.43704 -0.41335 -0.40269 -0.36185 -0.34118 -0.32631 -0.30814 -0.29922 -0.29286 -0.28493 -0.28105 -0.26734 -0.25557 -0.21107 -0.20037 -0.01767 0.04127 0.09696 0.10470 0.11361 0.12137 0.12947 0.13559 0.14355 0.14674 0.15317 0.15868 0.16763 0.18405 0.18645 0.19469 0.21221 0.21679 0.23055 0.23567 0.25723 0.27937 0.29236 0.29614 0.31114 0.31727 0.33512 0.34431 0.35922 0.36873 0.37484 0.40559 0.41582 0.43060 0.44473 0.45063 0.46957 0.47445 0.48670 0.50862 0.52231 0.52840 0.56240 0.57757 0.64879 0.65839 0.66666 0.67354 0.75182 0.82901 0.88198 0.90130 0.93157 0.94800 0.98818 0.99724 1.02847 1.06615 1.09636 1.10107 1.10661 1.15513 1.17676 1.19740 1.23475 1.24724 1.25265 1.33190 1.39646 1.48341 1.67483 22.43103 22.52386 22.58366 22.61411 22.64149 22.66992 22.68091 22.71135 41.48993 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 O C C C C C C C C H H H H H H H H H H H H -0.460104 -0.218227 -0.071876 -0.200790 -0.520613 -0.517100 -0.239509 -0.233813 -0.410196 0.261331 0.249079 0.233628 0.246380 0.212421 0.228838 0.215283 0.242683 0.236969 0.207259 0.197291 0.341067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.119037 0.043104 0.177202 0.032838 -0.061813 -0.072979 0.003174 0.003156 -0.005647 0.00000 -1.80472334e-01 3.38737089e-01 -6.09493225e-01 8.97365224e+01 4.16114486e+00 7.79348430e+01 -2.35743256e+00 -1.70446804e-01 7.45143989e+01 0.0004 0.0007 0.0008 8.0574 19.7033 28.2972 83.7816 150.1646 217.4931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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