Gaussian 09 GINC-KIMIK2023 CBGUSER 000219473 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,3,8,4,6,5,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.1/rA:28O1CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s6s7;s6;s5;s5;s10;s11;s12s13;s2;s3;s3;s4;s4;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18156.inp" -scrdir="/scratch/" chk=000219473.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 000219473 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 7 3 4 5 15 6 16 17 7 18 19 10 11 8 9 8 20 21 22 23 12 24 13 25 14 26 14 27 28 1.2136 1.544 1.5357 1.5146 1.1226 1.5038 1.1116 1.1085 1.5189 1.1096 1.1094 1.4032 1.4029 1.3439 1.4923 1.4757 1.0904 1.0999 1.099 1.1009 1.3972 1.0884 1.3979 1.0887 1.3986 1.0889 1.398 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 6 6 16 2 2 2 7 7 18 2 2 10 3 3 8 1 1 4 6 6 7 6 6 6 21 21 22 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 11 8 9 9 4 8 8 7 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 110.7973 110.667 107.4948 111.1209 107.5045 109.1206 111.7047 110.3854 109.3639 108.7118 111.3393 105.1354 112.186 110.4353 111.3148 109.7145 108.1898 104.7122 121.1804 119.4711 119.3484 121.8548 115.7579 122.3847 120.6614 122.3248 117.0006 123.175 122.53 114.2949 112.7019 112.1114 110.9302 106.9281 106.6962 107.1345 120.2546 120.0882 119.6567 120.2491 120.1958 119.5548 120.2132 119.8558 119.931 120.2065 119.8136 119.9799 119.7282 120.1215 120.1502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 4 4 15 15 2 2 16 16 17 17 2 2 18 18 19 19 2 2 11 11 2 2 10 10 3 3 9 9 3 3 3 8 8 8 1 1 4 4 5 5 24 24 5 5 25 25 10 10 26 26 11 11 27 27 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 9 8 9 8 9 1 8 1 8 1 8 12 24 12 24 13 25 13 25 7 20 7 20 21 22 23 21 22 23 6 20 6 20 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 50.6636 -70.4191 174.3766 174.3903 53.3076 -61.8968 -66.5343 172.3831 57.1787 -52.9106 -175.6433 68.4886 -176.3764 60.8909 -54.9772 64.2813 -58.4514 -174.3195 -63.0969 116.8335 60.4434 -119.6262 178.815 -1.2545 -25.1524 155.4239 96.8975 -82.5262 -147.7435 32.8328 -152.2612 29.0294 -29.1218 152.1688 84.5634 -94.146 179.8864 -0.3554 -0.0441 179.7141 -179.8864 0.3104 0.0453 -179.7579 0.3538 -179.7212 179.7392 -0.3359 166.923 46.2158 -73.5108 -12.4973 -133.2046 107.0689 179.0795 -0.8511 -2.2343 177.8352 -0.0088 179.888 -179.7681 0.1287 0.0064 -179.9048 179.8109 -0.1003 0.0608 179.9467 -179.8359 0.05 -0.0596 -179.9455 179.8515 -0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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= 5903 LenP2D= 20213. 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 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00568 0.00573 0.00608 0.01276 0.01334 0.01446 0.01990 0.02056 0.02081 0.02087 0.02105 0.02111 0.02115 0.02116 0.02118 0.02849 0.03566 0.03725 0.04205 0.05280 0.05342 0.05565 0.06102 0.07005 0.07354 0.09197 0.09425 0.09542 0.10895 0.14950 0.15504 0.15984 0.16000 0.16000 0.16000 0.16001 0.16014 0.16028 0.16137 0.18579 0.20499 0.22001 0.22024 0.22740 0.23828 0.24910 0.24991 0.25064 0.27384 0.27575 0.29620 0.31315 0.31423 0.31953 0.32434 0.32653 0.32751 0.32889 0.33374 0.33571 0.33637 0.33728 0.33896 0.34840 0.34933 0.34958 0.34979 0.35052 0.35339 0.41626 0.41874 0.45297 0.45868 0.46046 0.47261 0.54175 0.78930 RFO step: Lambda=-3.52756061D-08. 1 2 0.00053007 0.00000031 0.00000095 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D74 2.39909 2.93599 2.93377 2.88660 2.09588 2.87495 2.10018 2.09325 2.89659 2.08609 2.09775 2.68420 2.67935 2.59277 2.85575 2.79393 2.07297 2.08369 2.09388 2.09390 2.66766 2.07391 2.67206 2.07361 2.67391 2.07114 2.67026 2.07099 2.07053 1.91150 1.95831 1.86743 1.96454 1.87159 1.88564 1.97040 1.91352 1.91827 1.89901 1.91670 1.84141 1.96184 1.94655 1.91598 1.89594 1.87732 1.86225 2.11638 2.10239 2.06441 2.11456 2.03627 2.13234 2.11868 2.12139 2.04266 2.14543 2.11452 2.02303 1.95868 1.93198 1.93187 1.89179 1.89142 1.85445 2.11029 2.09270 2.08018 2.11266 2.08141 2.08911 2.09827 2.09197 2.09294 2.09588 2.09216 2.09515 2.08486 2.09864 2.09968 0.87650 -1.24373 3.02295 3.07137 0.95114 -1.06536 -1.14662 3.01633 0.99983 -0.94754 -3.08177 1.14120 -3.13884 1.01012 -1.05010 1.07294 -1.06128 -3.12151 -1.11161 2.02865 1.05403 -2.08890 3.11718 -0.02574 -0.40256 2.74638 1.72587 -1.40838 -2.54988 0.59906 -2.63193 0.54147 -0.46932 2.70408 1.54017 -1.56961 3.14053 -0.00683 0.00025 3.13607 -3.14078 0.00457 -0.00048 -3.13832 -0.03774 3.12644 3.09610 -0.02291 3.06743 0.95133 -1.10020 -0.06674 -2.18284 2.04882 3.13892 -0.02416 -0.03453 3.08558 -0.00013 3.13903 -3.13599 0.00316 0.00060 -3.13920 3.13842 -0.00137 0.00023 3.13971 -3.13892 0.00056 -0.00046 -3.13994 3.13933 -0.00015 -0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 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-0.00018 -0.00009 -0.00007 0.00002 -0.00081 -0.00048 -0.00074 -0.00040 -0.00086 -0.00053 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00023 0.00013 -0.00032 0.00004 0.00055 0.00057 0.00061 0.00065 0.00066 0.00070 0.00089 0.00055 0.00056 0.00022 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00012 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00005 -0.00006 -0.00004 -0.00010 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00012 0.00000 -0.00010 0.00002 -0.00006 0.00000 -0.00008 0.00001 0.00004 0.00003 -0.00002 0.00003 0.00006 0.00004 0.00007 -0.00001 -0.00007 -0.00011 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00007 -0.00010 0.00000 0.00010 -0.00001 0.00003 -0.00003 -0.00008 -0.00006 0.00002 0.00001 0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00008 0.00002 0.00019 0.00020 0.00014 0.00013 0.00014 0.00008 0.00036 0.00029 0.00036 0.00025 0.00019 0.00025 0.00027 0.00021 0.00028 0.00001 0.00004 0.00019 0.00021 0.00013 0.00015 -0.00013 -0.00008 -0.00015 -0.00011 -0.00011 -0.00006 -0.00075 -0.00072 -0.00066 -0.00064 -0.00083 -0.00080 -0.00001 0.00004 -0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00020 -0.00004 -0.00025 -0.00009 0.00034 0.00043 0.00038 0.00039 0.00047 0.00042 0.00069 0.00053 0.00066 0.00050 0.00002 0.00003 -0.00004 -0.00002 0.00008 0.00001 0.00007 0.00000 0.00005 -0.00003 0.00003 -0.00004 -0.00010 -0.00002 -0.00003 0.00004 -0.00007 -0.00003 -0.00027 0.00009 -0.00003 0.00012 -0.00002 -0.00003 0.00018 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00008 0.00014 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00019 0.00000 -0.00011 -0.00003 0.00000 -0.00006 -0.00013 0.00000 0.00004 0.00000 -0.00002 0.00014 0.00017 0.00006 0.00023 -0.00005 -0.00038 -0.00006 0.00000 0.00003 -0.00003 -0.00008 0.00018 -0.00009 0.00008 -0.00005 -0.00004 0.00010 0.00005 -0.00015 -0.00016 -0.00012 0.00001 0.00007 0.00015 0.00006 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00027 0.00036 0.00017 0.00038 0.00047 0.00028 0.00024 0.00033 0.00014 0.00042 0.00031 0.00020 0.00030 0.00019 0.00008 0.00039 0.00028 0.00017 0.00001 0.00003 0.00023 0.00025 0.00018 0.00020 -0.00024 -0.00011 -0.00033 -0.00019 -0.00018 -0.00005 -0.00156 -0.00120 -0.00140 -0.00104 -0.00169 -0.00133 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00043 0.00009 -0.00057 -0.00005 0.00090 0.00100 0.00099 0.00103 0.00114 0.00112 0.00158 0.00109 0.00122 0.00073 0.00002 0.00002 -0.00002 -0.00002 0.00007 0.00001 0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00007 -0.00003 -0.00002 0.00003 2.39902 2.93596 2.93350 2.88669 2.09585 2.87507 2.10016 2.09322 2.89677 2.08611 2.09777 2.68422 2.67934 2.59276 2.85583 2.79407 2.07302 2.08367 2.09389 2.09389 2.66767 2.07393 2.67205 2.07363 2.67391 2.07114 2.67028 2.07099 2.07054 1.91169 1.95831 1.86732 1.96451 1.87158 1.88558 1.97026 1.91352 1.91831 1.89901 1.91667 1.84155 1.96201 1.94661 1.91621 1.89590 1.87694 1.86219 2.11638 2.10243 2.06438 2.11447 2.03644 2.13224 2.11876 2.12134 2.04262 2.14553 2.11456 2.02288 1.95852 1.93186 1.93188 1.89186 1.89157 1.85451 2.11032 2.09271 2.08015 2.11268 2.08137 2.08913 2.09825 2.09197 2.09296 2.09588 2.09215 2.09515 2.08486 2.09864 2.09968 0.87677 -1.24337 3.02312 3.07175 0.95160 -1.06508 -1.14639 3.01665 0.99996 -0.94712 -3.08146 1.14140 -3.13854 1.01031 -1.05002 1.07333 -1.06100 -3.12133 -1.11161 2.02867 1.05426 -2.08865 3.11736 -0.02555 -0.40280 2.74627 1.72554 -1.40858 -2.55006 0.59901 -2.63349 0.54027 -0.47072 2.70304 1.53848 -1.57095 3.14053 -0.00680 0.00022 3.13608 -3.14082 0.00455 -0.00050 -3.13832 -0.03817 3.12653 3.09553 -0.02296 3.06833 0.95233 -1.09922 -0.06570 -2.18170 2.04994 3.14050 -0.02307 -0.03331 3.08630 -0.00011 3.13905 -3.13601 0.00315 0.00066 -3.13918 3.13847 -0.00138 0.00026 3.13970 -3.13890 0.00054 -0.00053 -3.13997 3.13931 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003531 0.000530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.304362e-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 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 7 3 4 5 15 6 16 17 7 18 19 10 11 8 9 8 20 21 22 23 12 24 13 25 14 26 14 27 28 1.2695 1.5537 1.5525 1.5275 1.1091 1.5214 1.1114 1.1077 1.5328 1.1039 1.1101 1.4204 1.4178 1.372 1.5112 1.4785 1.097 1.1026 1.108 1.108 1.4117 1.0975 1.414 1.0973 1.415 1.096 1.413 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 6 6 16 2 2 2 7 7 18 2 2 10 3 3 8 1 1 4 6 6 7 6 6 6 21 21 22 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 11 8 9 9 4 8 8 7 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 109.521 112.2032 106.9959 112.5596 107.234 108.0393 112.8954 109.6365 109.9087 108.8051 109.8186 105.5051 112.405 111.5292 109.7778 108.6296 107.5625 106.6993 121.2597 120.4584 118.2819 121.1552 116.6696 122.1738 121.3913 121.547 117.0358 122.9243 121.1529 115.9111 112.2241 110.6941 110.6878 108.3916 108.3705 106.2519 120.9109 119.9026 119.1856 121.0466 119.256 119.6971 120.222 119.8613 119.9166 120.0849 119.8718 120.0432 119.4538 120.243 120.3031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 4 4 15 15 2 2 16 16 17 17 2 2 18 18 19 19 2 2 11 11 2 2 10 10 3 3 9 9 3 3 3 8 8 8 1 1 4 4 5 5 24 24 5 5 25 25 10 10 26 26 11 11 27 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 9 8 9 8 9 1 8 1 8 1 8 12 24 12 24 13 25 13 25 7 20 7 20 21 22 23 21 22 23 6 20 6 20 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 50.2199 -71.2607 173.2024 175.9767 54.496 -61.0409 -65.6966 172.8227 57.2858 -54.2901 -176.5722 65.3857 -179.8422 57.8756 -60.1665 61.4751 -60.8071 -178.8492 -63.6908 116.2328 60.3914 -119.685 178.6015 -1.4749 -23.0648 157.356 98.8849 -80.6943 -146.0973 34.3234 -150.7987 31.0237 -26.8901 154.9323 88.2453 -89.9323 179.9393 -0.3913 0.0141 179.6835 -179.9534 0.2616 -0.0276 -179.8126 -2.1622 179.1318 177.3936 -1.3125 175.7509 54.5072 -63.0369 -3.8237 -125.0674 117.3885 179.847 -1.3841 -1.9784 176.7905 -0.0072 179.853 -179.6789 0.1813 0.0341 -179.8627 179.8182 -0.0786 0.0131 179.8923 -179.8469 0.0323 -0.0264 -179.9055 179.8703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,10,11,3,8,4,6,5,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.1/rA:28O1CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s6s7;s6;s5;s5;s10;s11;s12s13;s2;s3;s3;s4;s4;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622879 0.000000 4.158863 1.544000 0.000000 2.379063 1.535676 2.534957 0.000000 4.857534 1.514583 2.515669 2.515648 0.000000 3.578137 2.522455 1.503816 2.910059 3.852665 0.000000 1.213551 2.535180 2.945363 1.518943 3.871655 2.480743 0.000000 2.359149 2.854388 2.490115 2.553461 4.322503 1.343882 1.475700 0.000000 4.845262 3.845445 2.537481 4.400050 5.031655 1.492280 3.864336 2.486194 0.000000 5.445994 2.542395 3.117801 3.099301 1.403245 4.481756 4.499938 4.974940 5.602124 0.000000 5.783726 2.520521 3.568319 3.589055 1.402945 4.862577 4.884615 5.347190 5.933995 2.422214 0.000000 6.738592 3.824013 4.407476 4.398738 2.428323 5.829319 5.850855 6.367891 6.867747 1.397154 2.794848 0.000000 7.014579 3.810130 4.736974 4.756592 2.428636 6.127131 6.151819 6.662984 7.141235 2.794949 1.397892 2.418608 0.000000 7.432082 4.322460 5.081356 5.088925 2.807988 6.538670 6.563464 7.101004 7.551224 2.423818 2.423806 1.398632 1.397975 0.000000 3.754049 1.122555 2.164751 2.157650 2.160536 2.801611 2.793702 3.037786 3.996967 3.452259 2.577650 4.588786 3.974433 4.799349 0.000000 4.590072 2.194362 1.111580 2.876961 2.721996 2.137664 3.418735 3.050134 2.973442 2.780681 3.957407 4.029450 4.915104 4.947751 3.096804 0.000000 5.140356 2.178951 1.108546 3.489858 2.772929 2.168775 3.938044 3.347904 2.659323 3.465941 3.492310 4.556502 4.577086 5.026201 2.466638 1.762941 0.000000 2.566410 2.186207 3.502141 1.109628 2.782669 3.921521 2.162311 3.437925 5.407087 3.433826 3.544695 4.537284 4.622179 5.040999 2.484633 3.890018 4.336261 0.000000 2.857060 2.197150 2.871118 1.109355 2.749884 3.350068 2.142401 3.076891 4.773275 2.789255 4.007618 4.053416 4.970295 4.992664 3.098205 2.772311 3.886271 1.757039 0.000000 2.573467 3.925412 3.499257 3.512836 5.406627 2.137971 2.165800 1.090385 2.750705 6.052091 6.394388 7.447395 7.728387 8.189796 3.988407 4.014842 4.261408 4.289080 3.994285 0.000000 4.901314 4.676965 3.485309 4.964341 5.964835 2.168748 4.120942 2.649598 1.099861 6.510631 6.907605 7.817550 8.151250 8.555502 4.793474 3.853565 3.739850 5.951584 5.314323 2.461503 0.000000 5.597193 4.241545 2.741065 4.883437 5.195799 2.160830 4.560011 3.286485 1.098956 5.537292 6.155734 6.713104 7.231472 7.478313 4.588467 2.805564 2.724898 5.948090 5.056052 3.631585 1.766713 0.000000 5.421103 4.107329 2.923689 4.903387 5.236927 2.147697 4.444536 3.133376 1.100891 5.989498 5.909196 7.185578 7.119474 7.686864 3.997504 3.579335 2.677374 5.813042 5.440123 3.380114 1.765614 1.769897 0.000000 5.130931 2.755899 3.008155 2.965545 2.164517 4.193952 4.204396 4.625945 5.297832 1.088417 3.411283 2.154430 3.883339 3.407176 3.832544 2.367232 3.580653 3.509041 2.331056 5.652062 6.111760 5.152867 5.868451 0.000000 5.754084 2.722005 3.798505 3.827175 2.165655 4.893635 4.912317 5.316743 5.908216 3.412345 1.088734 3.883546 2.154263 3.406673 2.302859 4.443361 3.627304 3.702396 4.495027 6.289904 6.845962 6.281207 5.722996 4.316497 0.000000 7.366994 4.697641 5.124421 5.107212 3.413704 6.498507 6.518081 7.030263 7.486655 2.156995 3.883791 1.088946 3.405868 2.159127 5.558376 4.548300 5.322650 5.284385 4.559376 8.084273 8.399890 7.217359 7.897772 2.477804 4.972487 0.000000 7.811588 4.676896 5.622910 5.648977 3.413716 6.968511 6.993427 7.500665 7.928376 3.883950 2.157256 3.406357 1.089004 2.159106 4.639156 5.897929 5.353320 5.413331 5.959386 8.540176 8.946036 8.059089 7.789614 4.972339 2.476349 4.306499 0.000000 8.469349 5.410486 6.133004 6.141313 3.896024 7.603290 7.628840 8.183001 8.576054 3.409745 3.410061 2.160403 2.160117 1.088036 5.864295 5.944352 6.026207 6.040910 5.990853 9.272208 9.592469 8.448581 8.694908 4.304526 4.304147 2.487985 2.488634 0.000000 1.3441034 0.3838810 0.3381636 -9.91197 -9.90666 -9.90562 -9.90458 -9.90447 -9.90363 -9.90164 -9.89803 -9.89730 -0.96549 -0.79642 -0.77567 -0.72534 -0.68252 -0.67929 -0.65729 -0.63616 -0.57647 -0.55290 -0.52442 -0.52026 -0.47429 -0.45751 -0.43674 -0.42339 -0.41066 -0.40466 -0.39476 -0.38871 -0.37983 -0.37134 -0.36639 -0.35281 -0.34758 -0.33989 -0.33090 -0.32481 -0.31059 -0.30222 -0.29409 -0.28595 -0.23524 -0.23134 -0.22432 -0.18774 -0.07899 -0.03863 -0.03523 0.02537 0.08133 0.08350 0.09295 0.09682 0.10085 0.11421 0.12827 0.12992 0.13559 0.14132 0.14349 0.15293 0.15863 0.16413 0.16653 0.17393 0.19161 0.20181 0.20819 0.21177 0.22237 0.22686 0.24062 0.24313 0.25258 0.26349 0.26894 0.27313 0.28880 0.29652 0.30843 0.31333 0.32557 0.32758 0.33692 0.34089 0.34772 0.36441 0.37425 0.38537 0.39341 0.39846 0.39966 0.40428 0.40908 0.42669 0.43697 0.44155 0.44763 0.46545 0.47212 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2.817056 3.302586 2.146778 3.049873 4.728285 2.880875 4.103213 4.175176 5.100172 5.134327 3.085227 2.705226 3.849643 1.776275 0.000000 2.623904 3.972874 3.529148 3.546045 5.477630 2.154773 2.192415 1.096969 2.765360 6.169889 6.462091 7.578406 7.821248 8.312938 4.003823 4.060263 4.265702 4.315765 3.987161 0.000000 4.947660 4.722624 3.532098 4.992634 6.043264 2.181749 4.139340 2.663550 1.102640 6.645956 6.977298 7.970414 8.251874 8.695408 4.799538 3.935090 3.753416 5.975127 5.293457 2.442000 0.000000 5.614309 4.329289 2.823418 4.888917 5.328618 2.166771 4.547729 3.277330 1.108034 5.669143 6.333666 6.876640 7.437616 7.679775 4.691834 2.846174 2.859912 5.966728 4.954780 3.582200 1.792906 0.000000 5.582546 4.139822 2.886107 4.951867 5.243364 2.166699 4.538753 3.234929 1.108044 5.987137 5.937032 7.184326 7.145008 7.701714 4.067489 3.497704 2.578735 5.894372 5.389113 3.499635 1.792675 1.772767 0.000000 5.291612 2.782862 3.072215 3.020478 2.185472 4.294049 4.312851 4.752411 5.403789 1.097467 3.435962 2.169839 3.917755 3.438957 3.840997 2.437000 3.638244 3.523090 2.398709 5.792475 6.273660 5.251226 5.866684 0.000000 5.817779 2.752007 3.840003 3.882068 2.176022 4.945640 4.942623 5.352030 5.997021 3.431894 1.097306 3.914933 2.177342 3.441170 2.321954 4.487265 3.680016 3.785914 4.574053 6.324754 6.875016 6.456251 5.764575 4.345504 0.000000 7.533117 4.744258 5.210012 5.186668 3.453322 6.611851 6.634737 7.163675 7.611923 2.175940 3.913624 1.095999 3.436643 2.179507 5.584009 4.646248 5.412016 5.332918 4.680455 8.230966 8.575084 7.370352 7.888731 2.492551 5.010922 0.000000 7.919741 4.734513 5.705117 5.738866 3.453883 7.061663 7.068800 7.583987 8.053314 3.916281 2.178082 3.437733 1.095921 2.179067 4.680289 5.989381 5.448804 5.516799 6.095353 8.623350 9.034023 8.280997 7.822683 5.013668 2.503455 4.345438 0.000000 8.622895 5.476739 6.234627 6.242905 3.949247 7.723832 7.741233 8.308680 8.719138 3.444051 3.443931 2.182745 2.181648 1.095676 5.909895 6.058439 6.138454 6.132394 6.144473 9.404457 9.744392 8.663579 8.710607 4.342304 4.347677 2.513448 2.514568 0.000000 1.3156839 0.3710103 0.3270325 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= 165 165 165 166 166 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 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= 5882 LenP2D= 20116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.71D-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= 165 165 165 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.938615350507 -578.035749334941 -0.097133984434 -578.125586509706 -0.089837174766 -577.322749462477 0.802837047229 -578.121205671444 -0.798456208966 -578.212611552830 -0.091405881386 -578.213095898905 -0.000484346074 -578.213223374637 -0.000127475732 -578.213249728204 -0.000026353567 -578.213315900748 -0.000066172545 -578.213315979665 -0.000000078916 -578.213316104974 -0.000000125309 -578.213316158101 -0.000000053127 -578.213316177203 -0.000000019102 -578.213316178535 -0.000000001332 -578.213316178603 -0.000000000068 -578.213316178595 0.000000000008 -578.213316179 17 5.758741290165e+02 -2.994217305759e+03 1.015299243443e+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. -7.30298429e-01 -1.52305127e+00 -4.78490318e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044168767 0.065906062 0.022025628 -0.003376286 -0.003000623 0.002746340 -0.004809092 0.000239429 0.000856201 -0.007036975 0.004769505 0.000905514 0.010013671 -0.001996493 0.009154027 -0.007316786 -0.019353226 -0.007585703 -0.036040706 -0.052263077 -0.018181362 0.010224805 0.019322648 0.007027248 0.011470693 -0.005986861 -0.002162282 0.002160513 0.001101890 -0.004298391 -0.000591347 -0.001054128 0.003681944 -0.002353272 0.002549655 -0.009848444 -0.007339194 -0.002360765 0.008083244 -0.010465755 0.000012283 -0.001021494 -0.001656044 0.001425549 -0.008026351 -0.000295548 0.000669750 0.000624289 0.002064109 -0.000052021 0.000037108 0.003524490 -0.001565242 -0.000504903 0.000812188 -0.002649565 -0.001339644 0.004767067 -0.002019580 -0.000284694 0.002906413 0.001727848 0.000588616 -0.004032952 -0.002131112 -0.003397718 -0.002821111 -0.003754299 0.002761802 0.003288520 0.001361699 -0.004536758 0.003141483 -0.001113233 0.004344820 -0.001912739 0.001116251 -0.004323017 -0.003289397 -0.001003140 0.003464066 -0.005205513 0.000100795 -0.000790090 0.065906062 0.012611593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.221979008870 -578.222005340208 -0.000026331337 -578.222001779643 0.000003560565 -578.222005548214 -0.000003768571 -578.222116612330 -0.000111064116 -578.222116789434 -0.000000177105 -578.222116742449 0.000000046985 -578.222116821628 -0.000000079179 -578.222116822884 -0.000000001257 -578.222116823272 -0.000000000388 -578.222116823325 -0.000000000053 -578.222116823324 0.000000000001 -578.222116823 12 5.751755558630e+02 -2.971959750303e+03 1.004581982370e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741263 -9.978360 -9.941678 -9.922629 -9.919852 -9.916289 -9.911703 -9.911228 -9.910265 -9.909890 -9.909505 -9.907947 -9.905684 -9.902938 -0.933282 -0.790382 -0.770406 -0.721732 -0.679433 -0.678047 -0.656865 -0.635139 -0.576249 -0.551024 -0.523622 -0.520763 -0.471747 -0.457521 -0.436012 -0.418523 -0.412150 -0.402471 -0.393246 -0.386876 -0.377669 -0.370272 -0.367120 -0.352120 -0.346992 -0.334289 -0.327715 -0.324707 -0.309018 -0.302186 -0.294504 -0.287264 -0.233425 -0.230369 -0.224823 -0.188610 -0.087986 -0.042925 -0.040652 0.016273 0.078377 0.080542 0.088278 0.093147 0.100797 0.111700 0.124622 0.126591 0.131353 0.137621 0.137874 0.149376 0.155034 0.160784 0.161599 0.174095 0.190315 0.192941 0.198394 0.204692 0.215972 0.221099 0.235643 0.240599 0.249292 0.256702 0.263153 0.267742 0.285192 0.288849 0.305872 0.309043 0.320597 0.327777 0.330000 0.337769 0.342773 0.356039 0.367869 0.378626 0.383315 0.395159 0.398012 0.398964 0.403531 0.420368 0.427005 0.432480 0.434994 0.446434 0.466350 0.475745 0.485269 0.490362 0.502521 0.511010 0.524291 0.542553 0.567250 0.568475 0.596621 0.609844 0.619968 0.625214 0.644810 0.667201 0.683798 0.709015 0.750979 0.779285 0.798423 0.821957 0.857707 0.861188 0.897901 0.901373 0.923210 0.928786 0.933781 0.960102 0.988731 0.995837 1.025752 1.043323 1.059353 1.071972 1.091671 1.117878 1.139121 1.163754 1.172479 1.235735 1.268589 1.291310 1.303952 1.323336 1.399152 1.439183 1.502327 1.692981 22.296438 22.419344 22.516497 22.536836 22.552017 22.610046 22.620868 22.651600 22.657438 22.677255 22.693303 22.721801 22.774462 41.562704 29.117280 15.956767 15.956766 15.957613 15.955138 15.956042 15.955656 15.955736 15.956248 15.954562 15.954966 15.955650 15.953373 15.955189 2.620346 1.435533 1.475491 1.483504 1.586942 1.585560 1.605979 1.441637 1.455814 1.428630 1.493145 1.555623 1.014272 1.178002 1.063885 1.210403 1.379174 1.200401 1.204826 1.331732 1.188367 1.147953 1.288121 1.217233 1.871747 1.286489 1.114233 1.389064 1.384507 1.414759 1.395857 1.477617 1.323109 1.209720 1.258337 2.328780 1.774734 1.383754 1.458886 1.648685 1.028276 1.143007 1.496008 1.261828 1.113897 1.112778 1.157306 1.124761 1.236812 1.246094 1.159587 1.144942 1.221857 1.164962 1.187029 1.245473 1.568597 1.441882 1.473321 1.487695 1.023489 1.000502 1.504986 1.314135 1.413538 1.603637 1.401868 1.249404 1.392293 1.448780 1.626034 1.638154 1.426312 1.443884 1.669825 1.638943 1.445589 1.909394 1.741021 1.638824 2.182922 1.613436 1.732478 1.687182 1.753463 1.920883 2.143534 2.172171 2.352974 2.444008 1.623088 1.809057 1.737254 1.897742 1.780950 2.467809 2.330885 2.547580 2.362466 2.055546 2.176816 2.374392 2.134828 3.080154 2.095824 1.879884 2.156398 2.454115 2.433003 2.468508 2.231641 2.610494 2.871249 2.688074 3.057920 2.846404 2.819703 3.005891 2.812453 2.924479 3.086722 3.048271 3.004883 2.998629 2.770665 2.637572 2.678980 2.687496 2.619148 2.712504 2.586176 2.779309 2.658889 2.687661 2.691283 2.747176 2.823919 2.862163 2.972193 5.175280 57.412095 57.409838 57.407744 57.411130 57.406237 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85914 0.97717 0.86730 1.27236 1.12783 0.95955 0.38976 0.29683 0.34503 1.17430 0.81402 0.71894 0.64551 0.86544 0.85204 0.91011 0.06453 0.03505 0.17909 1.17427 0.81410 0.72242 0.68676 0.86367 0.90799 0.90419 0.08297 0.21053 0.20456 1.17427 0.81409 0.72499 0.66311 0.86615 0.88910 0.92446 0.10379 0.13856 0.25116 1.17442 0.81393 0.75535 0.40622 0.90211 0.76868 0.90566 -0.15372 0.16997 -0.27861 1.17454 0.81395 0.76615 0.38708 0.90133 0.90599 0.71175 -0.20563 -0.09042 0.14600 1.17465 0.81388 0.79332 0.34987 0.90563 0.86786 0.68168 0.03960 0.05235 0.15313 1.17439 0.81398 0.74855 0.58059 0.93375 0.89271 0.79387 0.19710 0.12127 0.24698 1.17420 0.81430 0.72401 0.74657 0.92265 0.89117 0.92010 0.22667 0.18225 0.22173 1.17437 0.81402 0.75047 0.54577 0.92513 0.77692 0.91522 0.09452 0.24371 0.15060 1.17440 0.81403 0.75249 0.55877 0.91961 0.77197 0.91853 0.09555 0.25278 0.20446 1.17442 0.81412 0.75459 0.53394 0.91723 0.76260 0.92368 0.00267 0.23864 0.12789 1.17442 0.81414 0.75565 0.52267 0.92249 0.76206 0.91779 0.04575 0.23574 0.06974 1.17442 0.81417 0.75498 0.53644 0.93739 0.76546 0.89971 0.13748 0.22910 -0.00557 0.51599 0.24917 0.50803 0.25485 0.51091 0.25291 0.50854 0.23056 0.50743 0.25969 0.51086 0.23308 0.50991 0.24880 0.50586 0.26157 0.50521 0.26004 0.51709 0.25742 0.51636 0.24914 0.51618 0.25863 0.51602 0.25730 0.51574 0.25434 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227532 -0.259031 -0.571468 -0.549683 0.536018 0.489271 0.168039 -0.503193 -0.823638 -0.390735 -0.462600 -0.249774 -0.220452 -0.243584 0.234840 0.237119 0.236176 0.260906 0.232882 0.256056 0.241289 0.232565 0.234755 0.225491 0.234501 0.225186 0.226673 0.229920 0.00000 -7.97432292e-01 -1.63023082e+00 -5.59081533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0269 -4.1436 -1.4210 4.8267 -84.4605 -90.8109 -78.5307 -14.2777 -4.5413 -4.2359 0.1402 -6.2102 6.0700 -14.2777 -4.5413 -4.2359 -58.8003 -17.1081 -4.9498 -12.7332 -43.1027 -14.8441 -16.9492 2.4802 -10.2243 -1.4023 -3221.1281 -851.2417 -383.9747 -109.4029 -43.8186 -58.5768 -74.4234 -7.1689 -67.9770 -825.7024 -624.7788 -206.9537 -65.8599 -33.3714 5.0178 0 -578.2221168 5.871E-9 2.216E-5 0.1042479,-4.6171154,4.5128675,-10.6151292,-3.3763585,-3.1492768 C01 [X(C13H14O1)] -0.7974323 -1.6302308 -0.5590815 @ 0.000006661 0.000000109 -0.000039853 0.000066621 0.000059628 -0.000025380 -0.000058883 -0.000012886 0.000004655 -0.000092073 -0.000086457 0.000020810 -0.000013240 -0.000003386 0.000018210 0.000011588 0.000002189 -0.000009299 0.000026849 0.000040778 0.000005857 -0.000010266 -0.000028193 0.000001003 0.000043220 -0.000039148 -0.000002054 -0.000009809 -0.000004078 0.000003630 -0.000011527 0.000008254 -0.000014368 -0.000001702 -0.000003575 -0.000000195 0.000007584 0.000007304 0.000008026 0.000003206 -0.000003204 -0.000002982 0.000001809 0.000002649 -0.000010190 0.000004522 0.000003241 0.000008814 0.000008414 0.000003562 0.000009679 0.000003891 0.000008853 -0.000004970 0.000022794 0.000016054 -0.000011013 0.000010852 0.000007658 0.000004045 -0.000006380 0.000014401 0.000008974 -0.000009676 0.000004125 0.000007425 -0.000008683 0.000004063 0.000009354 -0.000002417 -0.000006877 -0.000005833 0.000008410 0.000006947 0.000007523 -0.000001746 -0.000008072 -0.000001282 0.000002456 0.000007135 0.000005272 -0.000002474 -0.000001071 0.000004141 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,10,11,3,8,4,6,5,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.1/rA:28O1CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s6s7;s6;s5;s5;s10;s11;s12s13;s2;s3;s3;s4;s4;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000219473 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,3,8,4,6,5,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.1/rA:28O1CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s6s7;s6;s5;s5;s10;s11;s12s13;s2;s3;s3;s4;s4;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29774.inp" -scrdir="/scratch/" chk=000219473-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 000219473 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000190 0.000049 0.014226 0.004408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.754457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.9800837404 168 392 168 50 50 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,10,11,3,8,4,6,5,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.1/rA:28O1CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s6s7;s6;s5;s5;s10;s11;s12s13;s2;s3;s3;s4;s4;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702814 0.000000 4.233114 1.553658 0.000000 2.447136 1.552483 2.536933 0.000000 4.957686 1.527522 2.557506 2.561857 0.000000 3.651307 2.562725 1.521359 2.929084 3.915642 0.000000 1.269541 2.563929 2.963737 1.532810 3.925482 2.504702 0.000000 2.400362 2.894070 2.521275 2.568200 4.387464 1.372033 1.478486 0.000000 4.924811 3.911871 2.581106 4.436998 5.118173 1.511198 3.902601 2.524745 0.000000 5.587971 2.569576 3.182375 3.160754 1.420417 4.574006 4.592709 5.082645 5.708248 0.000000 5.878784 2.557217 3.625605 3.655245 1.417849 4.935121 4.941024 5.412332 6.036988 2.436458 0.000000 6.891755 3.868884 4.489799 4.478039 2.463839 5.936322 5.956758 6.488787 6.990528 1.411667 2.817636 0.000000 7.132478 3.863450 4.817476 4.843039 2.465278 6.222070 6.232373 6.753322 7.264570 2.820378 1.413994 2.442363 0.000000 7.577949 4.381066 5.174171 5.182635 2.853572 6.650655 6.667360 7.217784 7.685508 2.450674 2.449331 1.414971 1.413041 0.000000 3.796570 1.109091 2.156687 2.158834 2.147712 2.822264 2.788250 3.042785 4.060605 3.456666 2.595281 4.611474 4.007873 4.836142 0.000000 4.674622 2.193060 1.111369 2.869681 2.765539 2.154003 3.445466 3.093895 3.002306 2.852869 4.017013 4.122651 5.003628 5.051294 3.080935 0.000000 5.204027 2.193836 1.107699 3.500422 2.819399 2.164311 3.948004 3.360177 2.686422 3.529913 3.559789 4.643613 4.668984 5.128316 2.469999 1.766443 0.000000 2.594691 2.210581 3.512151 1.103911 2.823792 3.947138 2.156200 3.444559 5.456034 3.467378 3.623492 4.592887 4.714413 5.124904 2.518358 3.879731 4.364543 0.000000 2.936050 2.192893 2.819643 1.110082 2.817056 3.302585 2.146778 3.049873 4.728284 2.880876 4.103214 4.175177 5.100172 5.134327 3.085228 2.705227 3.849643 1.776275 0.000000 2.623904 3.972874 3.529148 3.546045 5.477631 2.154773 2.192416 1.096970 2.765360 6.169889 6.462091 7.578407 7.821248 8.312938 4.003823 4.060264 4.265702 4.315765 3.987161 0.000000 4.947661 4.722624 3.532098 4.992635 6.043265 2.181750 4.139340 2.663550 1.102640 6.645957 6.977299 7.970415 8.251874 8.695409 4.799538 3.935090 3.753416 5.975128 5.293457 2.442000 0.000000 5.614309 4.329289 2.823418 4.888918 5.328618 2.166771 4.547729 3.277330 1.108034 5.669144 6.333666 6.876640 7.437616 7.679774 4.691833 2.846174 2.859912 5.966728 4.954780 3.582200 1.792906 0.000000 5.582546 4.139822 2.886107 4.951867 5.243365 2.166700 4.538753 3.234930 1.108045 5.987137 5.937033 7.184326 7.145008 7.701714 4.067488 3.497704 2.578735 5.894372 5.389113 3.499635 1.792675 1.772766 0.000000 5.291612 2.782862 3.072215 3.020478 2.185472 4.294048 4.312851 4.752410 5.403788 1.097467 3.435962 2.169839 3.917754 3.438957 3.840997 2.436999 3.638244 3.523090 2.398709 5.792475 6.273660 5.251226 5.866684 0.000000 5.817780 2.752007 3.840003 3.882068 2.176021 4.945640 4.942623 5.352030 5.997021 3.431894 1.097306 3.914933 2.177341 3.441170 2.321955 4.487265 3.680016 3.785914 4.574054 6.324755 6.875017 6.456251 5.764575 4.345504 0.000000 7.533117 4.744258 5.210012 5.186667 3.453322 6.611850 6.634737 7.163674 7.611922 2.175939 3.913623 1.095999 3.436643 2.179507 5.584009 4.646247 5.412016 5.332917 4.680455 8.230966 8.575084 7.370351 7.888730 2.492551 5.010921 0.000000 7.919742 4.734513 5.705116 5.738866 3.453882 7.061663 7.068801 7.583987 8.053314 3.916281 2.178082 3.437733 1.095921 2.179067 4.680289 5.989380 5.448805 5.516799 6.095353 8.623350 9.034023 8.280996 7.822683 5.013668 2.503454 4.345438 0.000000 8.622896 5.476740 6.234626 6.242905 3.949246 7.723832 7.741234 8.308680 8.719138 3.444051 3.443931 2.182744 2.181648 1.095676 5.909895 6.058439 6.138455 6.132394 6.144473 9.404457 9.744393 8.663579 8.710607 4.342304 4.347676 2.513448 2.514568 0.000000 C13H14O 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,10,11,3,8,4,6,5,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.1/rA:28O1CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s6s7;s6;s5;s5;s10;s11;s12s13;s2;s3;s3;s4;s4;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3156838 0.3710103 0.3270325 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= 5882 LenP2D= 20116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.71D-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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.958386291246 -578.047020592844 -0.088634301598 -578.091176157671 -0.044155564826 -577.653370659549 0.437805498122 -578.186078541801 -0.532707882252 -578.221189944414 -0.035111402613 -578.221872257335 -0.000682312921 -578.221943025643 -0.000070768308 -578.221960180870 -0.000017155227 -578.222066909871 -0.000106729001 -578.222066274853 0.000000635019 -578.222067201645 -0.000000926792 -578.222067222283 -0.000000020638 -578.222067258984 -0.000000036701 -578.222067260777 -0.000000001793 -578.222067260829 -0.000000000052 -578.222067260844 -0.000000000015 -578.222067261 17 5.751757672903e+02 -2.971960113674e+03 1.004582195382e+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=103191895. 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= 6.78D-15 1.15D-09 XBig12= 2.67D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.16D+02 1.80D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 2.67D-01 6.98D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 5.47D-05 8.61D-04. 49 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.66D-08 1.51D-05. 4 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.58D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 6.80D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.883 -6.833 124.471 -1.866 1.107 112.704 289.453 -41.533 255.442 -5.258 6.806 228.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.100S 2017-11-28T01:16:34.000+01:00 -18.74126 -9.97835 -9.94167 -9.92262 -9.91984 -9.91629 -9.91170 -9.91123 -9.91026 -9.90989 -9.90950 -9.90795 -9.90567 -9.90294 -0.93328 -0.79038 -0.77040 -0.72173 -0.67943 -0.67804 -0.65686 -0.63514 -0.57625 -0.55102 -0.52362 -0.52076 -0.47174 -0.45752 -0.43601 -0.41852 -0.41215 -0.40247 -0.39324 -0.38687 -0.37767 -0.37027 -0.36712 -0.35212 -0.34699 -0.33428 -0.32771 -0.32470 -0.30902 -0.30218 -0.29450 -0.28726 -0.23342 -0.23037 -0.22482 -0.18861 -0.08798 -0.04292 -0.04065 0.01627 0.07838 0.08055 0.08828 0.09315 0.10080 0.11170 0.12462 0.12659 0.13136 0.13762 0.13789 0.14938 0.15504 0.16078 0.16160 0.17410 0.19031 0.19295 0.19839 0.20470 0.21597 0.22110 0.23565 0.24060 0.24930 0.25671 0.26316 0.26775 0.28520 0.28885 0.30588 0.30906 0.32061 0.32778 0.33001 0.33777 0.34277 0.35604 0.36787 0.37862 0.38335 0.39521 0.39802 0.39899 0.40354 0.42037 0.42702 0.43248 0.43500 0.44643 0.46635 0.47575 0.48528 0.49037 0.50251 0.51101 0.52430 0.54257 0.56726 0.56848 0.59663 0.60985 0.61997 0.62523 0.64480 0.66718 0.68381 0.70902 0.75098 0.77929 0.79842 0.82195 0.85771 0.86119 0.89790 0.90137 0.92321 0.92879 0.93380 0.96009 0.98873 0.99585 1.02576 1.04333 1.05935 1.07198 1.09167 1.11787 1.13912 1.16376 1.17248 1.23574 1.26859 1.29132 1.30395 1.32334 1.39917 1.43918 1.50233 1.69298 22.29644 22.41935 22.51650 22.53684 22.55202 22.61005 22.62087 22.65160 22.65744 22.67726 22.69331 22.72181 22.77447 41.56270 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227544 -0.258988 -0.571478 -0.549895 0.536284 0.489173 0.168088 -0.503083 -0.823644 -0.390801 -0.462701 -0.249795 -0.220439 -0.243613 0.234869 0.237146 0.236170 0.260938 0.232940 0.256017 0.241289 0.232567 0.234756 0.225466 0.234503 0.225182 0.226662 0.229931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.227544 -0.024119 -0.098163 -0.056017 0.536284 0.489173 0.168088 -0.247065 -0.115031 -0.165335 -0.228198 -0.024613 0.006223 -0.013682 0.00000 -7.68070442e-01 1.73413460e+00 9.25174380e-02 1.78883187e+02 -6.83344946e+00 1.24470640e+02 -1.86622937e+00 1.10745708e+00 1.12703553e+02 -10.8406 -7.8380 -6.2800 -0.0004 -0.0003 0.0003 30.0132 75.7602 77.5566 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 29.8582 75.7166 77.5251 102.8708 145.1845 184.8804 217.6128 249.7382 275.7023 309.4384 403.1408 410.3877 441.3242 463.6445 493.7792 534.6055 546.4691 591.6091 615.2432 633.4713 705.4388 767.0001 797.0752 824.6068 849.7899 873.2180 892.9371 905.0580 909.3666 921.9201 973.3225 990.3159 994.7368 1007.2906 1011.2115 1027.5318 1049.2947 1083.0674 1104.9118 1139.4908 1156.7681 1172.3274 1187.8319 1205.7845 1229.4313 1255.2265 1262.7741 1282.8301 1312.4378 1327.1083 1344.6357 1361.9657 1386.2867 1395.3574 1434.7342 1442.9248 1448.6360 1459.3254 1462.4393 1482.7023 1584.0685 1592.4789 1613.0320 1644.2251 2953.3651 2966.4704 2971.4934 2986.8614 3019.5631 3037.8917 3069.1159 3092.9650 3112.2000 3116.6723 3132.2181 3133.4255 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