Gaussian 09 GINC-KIMIK2073 CBGUSER 000015250 EM64L-G09RevD.01 22-Apr-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 176.12719999999996 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,4,13,3,5,10,14,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s10;s1s2s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24845.inp" -scrdir="/scratch/" chk=000015250.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 30 14 4 6 7 15 5 16 17 8 9 18 19 20 21 22 23 11 24 12 25 11 12 13 26 27 14 28 29 1.3592 0.9809 1.2234 1.5412 1.5308 1.5308 1.097 1.5092 1.0982 1.0984 1.3861 1.3862 1.0943 1.0949 1.0959 1.096 1.0943 1.0951 1.3948 1.0862 1.3948 1.0861 1.3948 1.3949 1.4913 1.0868 1.0869 1.516 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 14 4 4 4 6 6 7 3 3 3 5 5 16 4 4 8 3 3 3 18 18 19 3 3 3 21 21 22 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 10 10 10 14 14 28 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 30 6 7 15 7 15 15 5 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 12 13 13 10 26 26 10 27 27 14 28 29 28 29 29 2 13 13 111.8527 112.0249 109.788 107.9723 109.6617 108.7837 108.5277 113.8478 109.9409 109.101 109.5617 108.9686 105.0425 119.3863 119.3431 121.2706 112.7129 111.0046 109.8735 108.8066 106.8889 107.3314 109.8317 112.6908 111.2527 106.8357 107.2671 108.7256 119.3731 121.341 119.2851 119.3521 121.345 119.3017 120.0011 119.9886 120.0103 119.993 119.2869 120.7202 120.0102 119.2802 120.7096 113.4949 109.9009 109.76 108.1138 108.1728 107.1858 122.9807 111.8777 125.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 5 5 24 24 5 5 25 25 12 12 13 13 11 11 13 13 11 11 11 12 12 12 10 10 28 28 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 13 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 9 8 9 8 9 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 14 28 29 14 28 29 1 2 1 2 1 2 0.0199 179.9693 -56.274 -179.6273 65.6761 65.8177 -57.5356 -172.2322 -176.0352 60.6115 -54.0851 69.0117 -53.3366 -171.898 -53.1521 -175.5005 65.9382 -171.7031 65.9486 -52.6128 170.5968 -70.4228 51.9876 -65.9147 53.0657 175.4761 52.7946 171.775 -65.8146 90.0047 -89.9975 -146.4359 33.5619 -32.0186 147.9793 -179.9906 0.345 0.0116 -179.6528 179.9952 -0.421 -0.007 179.5768 -0.0105 179.9481 179.661 -0.3805 0.0012 -179.9755 -179.5912 0.4322 0.0048 -179.9531 -179.9497 0.0924 -0.0001 179.9761 179.9543 -0.0694 -90.0472 148.7606 31.1186 89.9983 -31.1939 -148.8359 177.7023 -2.3497 -60.1083 119.8397 55.6501 -124.4019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6238 LenP2D= 21097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.66D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00332 0.00371 0.00551 0.00722 0.00880 0.01590 0.01676 0.02149 0.02156 0.02158 0.02180 0.02211 0.02226 0.02228 0.02269 0.03531 0.03969 0.04397 0.04790 0.04840 0.05032 0.05425 0.05458 0.05487 0.05560 0.05567 0.06380 0.09333 0.10157 0.13088 0.13809 0.14623 0.15508 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16024 0.16069 0.16168 0.17440 0.18606 0.21432 0.21995 0.22298 0.22456 0.22971 0.23600 0.24967 0.25018 0.25343 0.28919 0.29312 0.29635 0.30655 0.32308 0.33380 0.33661 0.33942 0.33972 0.34049 0.34069 0.34136 0.34172 0.34242 0.34295 0.34400 0.34739 0.35180 0.35205 0.35277 0.35454 0.39281 0.42274 0.43153 0.45901 0.46503 0.47814 0.49018 0.51002 0.86247 RFO step: Lambda=-1.43402573D-07. 1 2 3 0.00166202 0.00000182 0.00000000 0.00000144 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.66251 1.88157 2.35555 2.96334 2.92242 2.92229 2.09987 2.87630 2.09389 2.09391 2.68271 2.68269 2.08864 2.09147 2.08990 2.08986 2.08854 2.09146 2.66697 2.07262 2.66689 2.07258 2.67571 2.67554 2.86664 2.07354 2.07345 2.88459 2.09139 2.09044 1.90150 1.95992 1.96057 1.84126 1.93486 1.88074 1.88051 2.01205 1.88041 1.88022 1.91011 1.90973 1.86569 2.11490 2.11515 2.05313 1.93828 1.94513 1.92931 1.88557 1.88087 1.88232 1.92906 1.93863 1.94499 1.88100 1.88240 1.88541 2.11573 2.08078 2.08666 2.11568 2.08092 2.08656 2.06464 2.10862 2.10991 2.10850 2.08768 2.08700 2.10862 2.08773 2.08683 1.98867 1.94632 1.94838 1.86230 1.86518 1.84443 2.12693 1.91372 2.24253 -0.00253 3.13617 -1.09576 3.04908 1.04194 1.09928 -1.03906 -3.04620 -3.13980 1.00504 -1.00210 1.13472 -0.96856 -3.06166 -1.07425 3.10566 1.01255 -3.12814 1.05176 -1.04134 3.05870 -1.13746 0.96576 -1.01588 1.07115 -3.10882 1.03816 3.12518 -1.05478 1.57163 -1.56529 -2.58916 0.55710 -0.55022 2.59605 -3.12535 0.02425 0.01173 -3.12186 3.12498 -0.02422 -0.01209 3.12189 -0.00242 -3.14151 3.13115 -0.00794 0.00315 -3.14039 -3.13081 0.00884 -0.00678 3.13231 3.12819 -0.01591 0.00642 -3.13323 -3.12855 0.01499 -1.57037 2.60328 0.54451 1.56442 -0.54511 -2.60388 3.10627 -0.03847 -1.02113 2.11732 0.94573 -2.19901 0.00003 0.00000 -0.00010 0.00005 -0.00003 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00006 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00034 -0.00002 0.00008 -0.00015 0.00004 0.00008 0.00001 0.00011 0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 0.00006 0.00000 0.00007 0.00001 0.00002 0.00002 0.00009 0.00001 0.00001 0.00009 0.00001 0.00001 0.00021 0.00005 -0.00014 0.00011 -0.00004 -0.00001 0.00004 -0.00007 -0.00004 0.00018 -0.00011 0.00006 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00003 -0.00002 0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00005 0.00005 0.00002 0.00012 0.00007 -0.00019 -0.00002 0.00004 -0.00052 -0.00030 -0.00036 -0.00065 -0.00043 -0.00049 -0.00060 -0.00038 -0.00044 0.00057 0.00056 0.00061 0.00076 0.00074 0.00079 0.00073 0.00072 0.00077 -0.00046 -0.00044 -0.00045 -0.00053 -0.00051 -0.00053 -0.00054 -0.00052 -0.00054 0.00051 0.00065 0.00033 0.00046 0.00028 0.00042 0.00000 0.00000 -0.00013 -0.00013 -0.00002 0.00005 0.00011 0.00018 0.00007 0.00002 0.00007 0.00002 -0.00003 0.00002 -0.00010 -0.00005 0.00001 0.00006 0.00002 0.00007 -0.00003 -0.00008 -0.00003 -0.00008 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00008 -0.00002 -0.00011 -0.00005 -0.00005 0.00002 0.00027 -0.00003 -0.00024 0.00026 -0.00015 -0.00012 -0.00012 0.00003 0.00009 0.00004 -0.00010 -0.00005 -0.00003 -0.00002 0.00014 0.00012 0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00005 -0.00005 -0.00005 0.00009 0.00002 0.00002 0.00003 -0.00001 0.00002 0.00008 0.00035 0.00012 -0.00002 0.00000 -0.00027 -0.00023 0.00011 0.00017 0.00010 -0.00007 -0.00022 -0.00011 -0.00008 -0.00009 0.00017 -0.00011 -0.00001 0.00014 0.00006 0.00004 -0.00012 0.00024 -0.00020 -0.00006 -0.00008 -0.00010 0.00020 -0.00009 0.00017 -0.00007 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0.00003 0.00003 0.00012 0.00000 0.00003 0.00029 0.00040 -0.00002 0.00010 -0.00004 -0.00028 -0.00019 0.00004 0.00013 0.00028 -0.00018 -0.00016 -0.00012 -0.00007 -0.00012 0.00020 -0.00009 0.00003 0.00012 0.00003 0.00007 -0.00017 0.00028 -0.00023 -0.00006 -0.00008 -0.00012 0.00021 -0.00011 0.00022 -0.00010 -0.00011 0.00022 -0.00011 0.00012 -0.00005 -0.00006 -0.00004 -0.00003 0.00006 -0.00006 -0.00002 0.00008 -0.00009 -0.00012 -0.00015 0.00020 0.00016 0.00003 0.00022 -0.00020 -0.00002 0.00005 0.00013 -0.00186 -0.00176 -0.00182 -0.00161 -0.00150 -0.00157 -0.00179 -0.00169 -0.00175 0.00189 0.00189 0.00200 0.00164 0.00164 0.00175 0.00206 0.00206 0.00217 -0.00184 -0.00190 -0.00184 -0.00135 -0.00141 -0.00135 -0.00183 -0.00189 -0.00183 0.00063 -0.00007 0.00069 -0.00001 0.00036 -0.00034 -0.00028 -0.00063 0.00039 0.00005 0.00032 0.00031 -0.00035 -0.00036 -0.00028 -0.00025 0.00007 0.00009 0.00020 0.00008 0.00020 0.00009 0.00011 0.00009 0.00035 0.00033 -0.00007 0.00004 -0.00032 -0.00020 -0.00028 -0.00039 -0.00025 -0.00003 -0.00014 0.00000 0.00059 0.00068 0.00052 0.00061 0.00072 0.00081 2.66245 1.88151 2.35540 2.96345 2.92231 2.92225 2.09975 2.87645 2.09399 2.09399 2.68262 2.68265 2.08860 2.09146 2.09007 2.09002 2.08858 2.09149 2.66705 2.07259 2.66698 2.07253 2.67568 2.67550 2.86681 2.07357 2.07349 2.88471 2.09139 2.09047 1.90179 1.96032 1.96055 1.84136 1.93482 1.88046 1.88032 2.01209 1.88053 1.88050 1.90993 1.90957 1.86557 2.11482 2.11503 2.05333 1.93819 1.94516 1.92943 1.88561 1.88094 1.88215 1.92935 1.93840 1.94493 1.88092 1.88228 1.88562 2.11561 2.08099 2.08656 2.11557 2.08114 2.08645 2.06476 2.10857 2.10984 2.10846 2.08766 2.08707 2.10856 2.08771 2.08691 1.98858 1.94619 1.94824 1.86251 1.86534 1.84446 2.12714 1.91352 2.24252 -0.00248 3.13629 -1.09763 3.04732 1.04012 1.09768 -1.04056 -3.04777 -3.14159 1.00335 -1.00385 1.13662 -0.96667 -3.05966 -1.07261 3.10729 1.01430 -3.12608 1.05382 -1.03917 3.05686 -1.13936 0.96392 -1.01722 1.06974 -3.11016 1.03633 3.12329 -1.05661 1.57226 -1.56535 -2.58847 0.55710 -0.54987 2.59571 -3.12563 0.02362 0.01212 -3.12182 3.12530 -0.02390 -0.01245 3.12153 -0.00269 3.14143 3.13122 -0.00785 0.00335 -3.14030 -3.13061 0.00893 -0.00667 3.13240 3.12854 -0.01558 0.00635 -3.13319 -3.12886 0.01479 -1.57066 2.60289 0.54426 1.56439 -0.54525 -2.60388 3.10686 -0.03779 -1.02061 2.11793 0.94645 -2.19820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000019 0.009164 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.245899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 30 14 4 6 7 15 5 16 17 8 9 18 19 20 21 22 23 11 24 12 25 11 12 13 26 27 14 28 29 1.4089 0.9957 1.2465 1.5681 1.5465 1.5464 1.1112 1.5221 1.108 1.108 1.4196 1.4196 1.1053 1.1068 1.1059 1.1059 1.1052 1.1068 1.4113 1.0968 1.4113 1.0968 1.4159 1.4158 1.517 1.0973 1.0972 1.5265 1.1067 1.1062 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 14 4 4 4 6 6 7 3 3 3 5 5 16 4 4 8 3 3 3 18 18 19 3 3 3 21 21 22 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 10 10 10 14 14 28 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 30 6 7 15 7 15 15 5 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 12 13 13 10 26 26 10 27 27 14 28 29 28 29 29 2 13 13 108.948 112.2952 112.3323 105.4965 110.8594 107.7586 107.7455 115.2819 107.7393 107.7286 109.4413 109.4195 106.8959 121.1747 121.1892 117.6356 111.0554 111.4477 110.5415 108.0354 107.7657 107.8491 110.5272 111.0753 111.4395 107.7731 107.8534 108.0263 121.2221 119.2196 119.5567 121.2195 119.2279 119.5512 118.2951 120.8151 120.8887 120.8081 119.6153 119.5765 120.815 119.6182 119.5668 113.9421 111.5157 111.6342 106.7022 106.8672 105.6778 121.8639 109.6483 128.4876 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 5 5 24 24 5 5 25 25 12 12 13 13 11 11 13 13 11 11 11 12 12 12 10 10 28 28 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 2 13 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 9 8 9 8 9 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 14 28 29 14 28 29 1 2 1 2 1 -0.1448 179.6891 -62.7827 174.6993 59.6988 62.9843 -59.5338 -174.5342 -179.8974 57.5846 -57.4159 65.0148 -55.4943 -175.4204 -61.5498 177.941 58.015 -179.2294 60.2615 -59.6646 175.2505 -65.1718 55.3338 -58.2054 61.3723 -178.1221 59.4821 179.0598 -60.4345 90.0477 -89.6843 -148.3482 31.9197 -31.5254 148.7425 -179.0692 1.3892 0.6721 -178.8695 179.0483 -1.3877 -0.693 178.8711 -0.1385 180.005 179.4016 -0.4549 0.1806 -179.9308 -179.3821 0.5065 -0.3884 179.4682 179.232 -0.9114 0.3677 -179.521 -179.2525 0.8589 -89.9757 149.157 31.1981 89.6349 -31.2325 -149.1914 177.9761 -2.2041 -58.5065 121.3133 54.1863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:6,7,8,9,11,12,4,13,3,5,10,14,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s10;s1s2s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270301 0.000000 8.358931 6.447593 0.000000 7.852589 6.237084 1.541245 0.000000 6.371164 4.883197 2.556200 1.509236 0.000000 8.002064 6.005713 1.530804 2.547224 3.028602 0.000000 8.179754 6.175682 1.530802 2.513217 3.078709 2.502726 0.000000 5.824618 4.484734 3.369905 2.500395 1.386073 3.237173 4.126201 0.000000 5.845693 4.462272 3.369337 2.499930 1.386174 4.022337 3.266898 2.416058 0.000000 3.709127 2.839007 5.102840 4.281179 2.771943 5.096115 5.210632 2.415809 2.416076 0.000000 4.516509 3.484939 4.598519 3.782105 2.400689 4.348216 5.088570 1.394824 2.789933 1.394811 0.000000 4.543565 3.455898 4.598012 3.781651 2.400516 4.960440 4.420429 2.789537 1.394822 1.394880 2.415956 0.000000 2.383558 2.435169 6.549308 5.772500 4.263264 6.431936 6.559051 3.781511 3.781875 1.491321 2.499786 2.500118 0.000000 1.359177 1.223365 7.000920 6.527301 5.062844 6.674895 6.838008 4.575516 4.575538 2.514970 3.345962 3.345870 1.516031 0.000000 9.447659 7.541351 1.096954 2.149902 3.473851 2.151295 2.147988 4.265755 4.305766 6.132649 5.569968 5.600591 7.596808 8.090644 0.000000 8.377751 6.858607 2.176220 1.098180 2.143284 3.494103 2.732873 3.339276 2.642198 4.762528 4.497613 4.007233 6.226571 7.077307 2.485743 0.000000 8.354364 6.853129 2.165630 1.098426 2.135897 2.828810 3.459197 2.625735 3.338774 4.753286 3.992949 4.493903 6.217018 7.063982 2.430916 1.743181 0.000000 6.993500 4.954381 2.198746 2.904261 2.816179 1.094309 2.728500 2.829455 3.646638 4.344357 3.672474 4.333403 5.578818 5.680521 3.080978 3.885711 3.339680 0.000000 8.297250 6.448320 2.177996 2.756500 3.278052 1.094883 3.464973 3.157668 4.500261 5.328796 4.339068 5.395163 6.652271 7.006076 2.537788 3.773570 2.598736 1.780107 0.000000 8.716764 6.613139 2.164496 3.489477 4.071375 1.095930 2.788826 4.305387 4.947208 6.043567 5.343147 5.872563 7.322641 7.408934 2.435791 4.316832 3.771976 1.759375 1.764861 0.000000 8.888195 6.775408 2.164030 3.463267 4.110482 2.788057 1.096020 5.040453 4.323677 6.145161 5.990120 5.400862 7.440037 7.563432 2.432258 3.695702 4.287965 3.106537 3.802095 2.626834 0.000000 7.195822 5.158545 2.198453 2.874964 2.870396 2.727502 1.094282 3.812587 2.794957 4.478296 4.522935 3.705745 5.724988 5.871030 3.078394 3.221223 3.886971 2.495082 3.733822 3.105900 1.758819 0.000000 8.590026 6.718370 2.181231 2.705907 3.359830 3.467019 1.095056 4.613608 3.279664 5.516961 5.558458 4.512968 6.862986 7.271572 2.536771 2.466055 3.690995 3.735725 4.320959 3.804287 1.764344 1.779325 0.000000 6.573311 5.240631 3.442842 2.719338 2.160348 3.044366 4.513440 1.086175 3.405062 3.395264 2.146502 3.875642 4.644996 5.373209 4.171209 3.678392 2.446006 2.842566 2.606541 4.078978 5.318874 4.376385 5.096918 0.000000 6.606746 5.206780 3.442363 2.718565 2.160385 4.409414 3.006996 3.404964 1.086061 3.395480 3.875920 2.146585 4.645405 5.373447 4.244325 2.467835 3.683652 4.186643 5.014142 5.219286 4.040185 2.676192 2.682734 4.310519 0.000000 4.399826 3.660140 5.393484 4.646175 3.382378 4.908360 5.997945 2.147060 3.876700 2.162289 1.086828 3.405671 2.719003 3.419758 6.323731 5.434864 4.683745 4.208184 4.730672 5.851774 6.834860 5.436996 6.549875 2.457798 4.962713 0.000000 4.449161 3.610765 5.392965 4.645666 3.382270 5.853743 4.963814 3.876335 2.147011 2.162266 3.405619 1.086859 2.719347 3.419552 6.372064 4.700582 5.433823 5.211074 6.381974 6.696617 5.894055 4.190772 4.910316 4.962466 2.457921 4.311828 0.000000 2.636872 3.112053 7.097597 6.231535 4.749757 7.174409 6.978639 4.506418 4.006154 2.130840 3.349086 2.637581 1.096775 2.129595 8.124915 6.513199 6.737390 6.370329 7.455208 8.076848 7.894769 6.150296 7.127040 5.444754 4.695228 3.692774 2.456174 0.000000 2.604751 3.135273 7.095186 6.229160 4.747359 6.875445 7.301188 4.002972 4.505108 2.129078 2.634349 3.348228 1.096793 2.130373 8.106819 6.740618 6.500174 6.056758 6.930501 7.801028 8.197010 6.535209 7.645368 4.691864 5.443639 2.452731 3.692767 1.765428 0.000000 0.980930 2.393050 8.790214 8.432540 6.989660 8.338547 8.530053 6.454457 6.473166 4.455548 5.200086 5.223228 3.257353 1.949902 9.884675 8.997028 8.972846 7.286185 8.683893 8.957775 9.145075 7.504102 8.997762 7.167272 7.197590 5.058130 5.100467 3.542687 3.519398 0.000000 1.4918431 0.3165161 0.3072220 -9.89846 -9.89532 -9.89513 -9.89381 -9.89198 -9.89183 -9.88284 -9.86777 -9.86745 -1.03642 -0.94894 -0.79029 -0.74165 -0.71378 -0.67677 -0.66358 -0.61051 -0.60726 -0.56906 -0.55075 -0.52085 -0.49478 -0.45086 -0.44058 -0.43764 -0.41502 -0.40678 -0.40601 -0.40080 -0.37684 -0.37658 -0.36786 -0.34890 -0.34093 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9.041032 6.923439 2.194290 3.545599 4.191017 1.105928 2.784127 4.472498 5.116649 6.274720 5.542675 6.074520 7.577694 7.674660 2.500795 4.349817 3.789086 1.786227 1.788387 0.000000 9.062303 6.917886 2.194034 3.545714 4.193788 2.785396 1.105909 5.125199 4.470449 6.280142 6.083837 5.542726 7.584089 7.682390 2.499100 3.787946 4.349297 3.159053 3.799470 2.564746 0.000000 7.360074 5.304544 2.200465 2.891599 2.899521 2.818931 1.105208 3.844842 2.883876 4.575481 4.577003 3.804605 5.841022 5.979416 3.094526 3.237067 3.897120 2.641828 3.844294 3.154823 1.786254 0.000000 8.799654 6.903370 2.206230 2.819857 3.479819 3.519023 1.106752 4.751419 3.450776 5.696919 5.708538 4.680656 7.056702 7.432641 2.519489 2.581028 3.802832 3.844342 4.381475 3.799406 1.788415 1.789812 0.000000 6.694932 5.389519 3.531431 2.764684 2.176794 3.171003 4.595297 1.096785 3.425746 3.446534 2.172970 3.906778 4.722708 5.460017 4.286708 3.737348 2.499447 2.796449 2.870807 4.223145 5.383480 4.393933 5.220464 0.000000 6.724135 5.354228 3.526364 2.765116 2.176856 4.586050 3.163322 3.425780 1.096760 3.446414 3.906829 2.172854 4.723419 5.457814 4.285262 2.503631 3.739850 4.380483 5.214980 5.372384 4.215091 2.786407 2.865270 4.336244 0.000000 4.480669 3.772669 5.520805 4.736109 3.454404 5.127138 6.114198 2.174003 3.907383 2.177739 1.097268 3.428391 2.756783 3.475083 6.470132 5.535786 4.786914 4.318066 5.086195 6.060824 6.923062 5.492789 6.702668 2.494578 5.004042 0.000000 4.523817 3.720964 5.517010 4.736227 3.454321 6.104412 5.124076 3.907264 2.173961 2.177517 3.428301 1.097224 2.758032 3.471001 6.468725 4.789558 5.537155 5.478482 6.695624 6.910687 6.057511 4.313959 5.085359 5.003953 2.494463 4.339552 0.000000 2.605600 3.164892 7.296603 6.406951 4.908623 7.490834 7.188910 4.602637 4.111399 2.181152 3.420757 2.723583 1.106713 2.127421 8.313072 6.700195 6.930230 6.662071 7.870148 8.356399 8.086849 6.309197 7.366646 5.547652 4.809743 3.745039 2.525600 0.000000 2.573970 3.188705 7.298364 6.407853 4.909605 7.187309 7.497203 4.112037 4.603887 2.182251 2.723987 3.422139 1.106214 2.129246 8.314187 6.930965 6.700350 6.306046 7.364842 8.084104 8.364604 6.671362 7.875476 4.810260 5.548904 2.525265 3.746534 1.763571 0.000000 0.995683 2.393142 8.987954 8.595643 7.143166 8.686916 8.705193 6.558585 6.572472 4.509638 5.286342 5.303408 3.271606 1.971685 10.096855 9.157420 9.148053 7.627098 9.150351 9.271596 9.291565 7.649117 9.177459 7.285135 7.307312 5.138588 5.169371 3.516904 3.497167 0.000000 1.4378080 0.2988579 0.2895134 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= 167 167 167 168 168 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6198 LenP2D= 20824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.64D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.149903060291 -616.160453567617 -0.010550507326 -616.390936876002 -0.230483308384 -615.562687158643 0.828249717359 -616.433516356740 -0.870829198097 -616.517999690174 -0.084483333434 -616.518921258733 -0.000921568558 -616.519033695215 -0.000112436482 -616.519045170319 -0.000011475105 -616.519054454781 -0.000009284461 -616.519054044914 0.000000409867 -616.519054871451 -0.000000826537 -616.519054967816 -0.000000096364 -616.519055016673 -0.000000048857 -616.519055019226 -0.000000002553 -616.519055019290 -0.000000000064 -616.519055019303 -0.000000000013 -616.519055019 17 6.142898554764e+02 -3.171330963380e+03 1.073464246557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89675479e-01 -3.34458684e-01 -1.79299965e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028089039 -0.015294219 -0.000860764 0.018851195 0.037613959 0.000658103 -0.010535009 0.002312915 0.005018385 0.002954821 -0.008567819 -0.005089542 0.037312791 -0.002974586 0.000633523 0.006674577 0.003277030 -0.003629122 0.007847451 0.006758277 0.003200325 -0.011229670 -0.000495934 -0.013405738 -0.011006905 -0.000044248 0.013551317 -0.010775691 0.000595097 0.000611578 0.000767406 0.000287646 -0.009391000 0.000697631 0.000533429 0.009309325 -0.008257311 -0.004243157 -0.000669178 0.011818721 -0.024178732 0.000288983 0.007474226 -0.001974165 -0.000727473 0.003098304 -0.000411359 0.006556184 0.002388614 -0.001908749 -0.006731497 -0.006384689 -0.001133495 0.001165308 -0.000266054 -0.002833294 -0.007290913 0.003838147 0.006219404 -0.000744599 0.003561632 0.006659031 0.001192185 -0.006696428 -0.000839148 -0.000586041 0.001080246 -0.003718272 0.006461754 0.005237709 -0.000698238 -0.003992921 0.005276866 -0.000602366 0.003974413 -0.005330872 -0.000219467 -0.004920104 -0.005259704 -0.000020371 0.004957989 -0.005979667 -0.002681362 0.003419291 -0.006238399 -0.002764164 -0.002977603 -0.002830898 0.011346358 0.000017832 0.037613959 0.008989691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.530909716702 -616.530972185430 -0.000062468728 -616.530907340085 0.000064845344 -616.530906211729 0.000001128356 -616.530907862710 -0.000001650981 -616.530907917319 -0.000000054609 -616.530907956425 -0.000000039106 -616.530907964218 -0.000000007792 -616.530907964421 -0.000000000203 -616.530907964448 -0.000000000027 -616.530907964441 0.000000000006 -616.530907964 11 6.133682156395e+02 -3.133703612069e+03 1.055174960715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811174 -18.769677 -10.040801 -9.924669 -9.915925 -9.909564 -9.903241 -9.903144 -9.901173 -9.900248 -9.900193 -9.893306 -9.874102 -9.874088 -1.017448 -0.938269 -0.780857 -0.735453 -0.709734 -0.671484 -0.662457 -0.607878 -0.605829 -0.558550 -0.546834 -0.517667 -0.491998 -0.446351 -0.438079 -0.435046 -0.412768 -0.404677 -0.401467 -0.399687 -0.376038 -0.370797 -0.366455 -0.350809 -0.341825 -0.339058 -0.326326 -0.316870 -0.313594 -0.307228 -0.291090 -0.283072 -0.279502 -0.278311 -0.268745 -0.235422 -0.222542 -0.210435 -0.054017 -0.035701 -0.033413 0.037286 0.077251 0.085683 0.096619 0.104897 0.117305 0.125855 0.133796 0.143804 0.147409 0.148681 0.150257 0.155238 0.156673 0.160252 0.162534 0.164406 0.168945 0.189204 0.192566 0.195997 0.202419 0.214512 0.229390 0.232274 0.238942 0.261137 0.266076 0.269878 0.285986 0.291704 0.294725 0.316118 0.320114 0.328282 0.333469 0.343035 0.350630 0.351389 0.353106 0.364633 0.382899 0.383885 0.401465 0.406584 0.411378 0.413983 0.426616 0.435783 0.441070 0.444632 0.462154 0.473756 0.483572 0.490306 0.492773 0.541995 0.548793 0.569473 0.580595 0.599725 0.617997 0.622717 0.655132 0.658536 0.678245 0.684227 0.688515 0.724446 0.748335 0.782198 0.797548 0.838521 0.845137 0.871971 0.891878 0.909888 0.928549 0.957694 0.960090 0.983596 0.996397 1.005118 1.036106 1.044342 1.048363 1.074440 1.082760 1.100749 1.126512 1.142985 1.154849 1.167283 1.199877 1.207023 1.273420 1.322557 1.367364 1.371170 1.389254 1.491239 1.556221 1.674547 22.312483 22.410762 22.512114 22.558519 22.579456 22.624430 22.637786 22.655464 22.675605 22.682160 22.717022 22.795152 41.444798 41.521731 29.116375 29.117038 15.958338 15.954873 15.955908 15.955886 15.954537 15.954867 15.960611 15.954381 15.954843 15.956991 15.956392 15.957801 2.512261 2.860817 1.474807 1.422280 1.445117 1.596133 1.575319 1.533973 1.339718 1.776276 1.406844 1.522274 1.261660 1.624141 1.270097 1.163754 1.548210 1.759258 1.362467 1.137737 1.031689 1.185381 1.203161 1.356000 2.184750 1.402450 1.031855 1.131754 1.143416 1.351110 1.337652 1.232167 1.278838 2.398839 1.260679 2.432279 1.142278 1.277830 2.174808 1.487558 1.464734 1.556637 1.255782 1.145728 1.467592 1.135365 0.997061 1.258699 1.152381 1.342598 1.262787 1.220416 1.506969 1.085934 1.281387 1.271329 1.218879 1.139347 1.891808 0.973326 1.340919 1.257136 1.342237 1.022610 1.357306 1.375392 1.160166 1.202498 1.346198 1.245856 1.298527 1.175341 1.384463 1.224776 1.471056 1.690144 1.985028 1.866940 1.358788 2.228974 1.117960 1.538062 1.829558 2.166769 1.766620 2.236541 1.734892 1.860684 2.134423 2.229546 2.130375 2.085296 2.326892 1.641706 2.258116 2.674868 2.805373 2.159770 1.794466 1.725662 2.197004 2.389549 2.480407 2.610790 2.723372 2.437036 1.991281 2.091127 1.773111 2.777959 2.347311 2.494816 2.448723 2.570635 2.964642 3.086487 2.893644 2.801343 2.953490 2.930011 3.102705 2.970403 3.140784 3.050164 2.686029 3.029324 2.673829 2.927882 2.685311 2.648160 2.641852 2.659763 2.720844 2.594630 2.677883 2.561254 2.596097 2.703940 2.810382 2.753612 2.775785 3.021461 4.819487 5.159350 57.409382 57.401077 57.417739 57.409636 57.408538 57.402840 57.397343 57.383331 57.376394 57.388612 57.398215 57.384037 105.855058 105.842997 6.133682156395D+02 PT1182.700S 2017-04-22T06:14:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.395026 -0.208017 -0.027672 -0.615963 0.518377 -0.716607 -0.720902 -0.412893 -0.412685 0.522562 -0.419120 -0.416705 -0.684126 0.177191 0.212184 0.211662 0.211583 0.240043 0.205950 0.215015 0.215465 0.240835 0.206191 0.243432 0.245221 0.234042 0.233715 0.259289 0.258178 0.378779 0.00000 -9.90956 -9.90324 -9.90314 -9.90117 -9.90025 -9.90019 -9.89331 -9.87410 -9.87409 -1.01745 -0.93827 -0.78086 -0.73545 -0.70973 -0.67148 -0.66246 -0.60788 -0.60583 -0.55855 -0.54683 -0.51767 -0.49200 -0.44635 -0.43808 -0.43505 -0.41277 -0.40468 -0.40147 -0.39969 -0.37604 -0.37080 -0.36645 -0.35081 -0.34182 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85937 0.95451 0.89112 1.03821 1.13486 1.26790 0.27069 0.34915 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-0.0740 -0.2886 -59.1340 -2.5857 -1.3411 -15.3841 27.7540 0.4231 -12.7827 -9.5277 -0.7554 0.4055 -3777.7570 -669.3158 -501.8228 -298.0473 7.4250 -46.0804 -1.8701 13.0679 -1.1323 -695.6410 -744.4248 -200.8429 -0.4841 5.6772 -25.8158 0 -616.530908 3.748E-9 3.631E-5 6.0048644,-6.8108452,0.8059809,-1.2932347,-0.0550347,-0.2145709 C01 [X(C12H16O2)] -0.0504156 -0.3958877 -0.0142372 @ -0.000014182 -0.000011528 0.000003929 -0.000046305 -0.000092582 -0.000011141 -0.000076365 -0.000010324 -0.000028085 0.000060255 0.000001784 0.000003734 -0.000094743 0.000043136 -0.000002373 0.000016592 -0.000011430 0.000041348 0.000011016 -0.000030327 -0.000020828 0.000071009 -0.000044122 0.000009243 0.000075373 -0.000015589 0.000005655 0.000091660 0.000004787 0.000002258 -0.000035626 0.000000988 0.000012019 -0.000049688 0.000009597 -0.000009224 -0.000091628 -0.000029201 0.000008310 0.000096203 0.000155945 0.000011522 -0.000017536 0.000042471 0.000002395 -0.000001837 -0.000025500 0.000018958 -0.000013382 -0.000029233 -0.000017248 0.000007580 -0.000004684 0.000012823 -0.000000237 0.000002429 -0.000005631 0.000038382 0.000032640 -0.000020690 0.000017382 0.000039052 0.000024637 -0.000021531 0.000010559 -0.000030797 0.000014608 -0.000011987 0.000006423 -0.000018210 0.000004073 -0.000003446 -0.000019332 -0.000004065 0.000002337 -0.000002387 0.000004349 -0.000013263 -0.000002252 0.000003472 0.000013599 0.000007893 -0.000013680 -0.000000729 0.000010347 -0.000010581 -0.000012211 -0.000013058 -0.000010448 -0.000003524 176.12719999999996 AuxInfo=1/0/N:6,7,8,9,11,12,4,13,3,5,10,14,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s10;s1s2s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000015250 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,4,13,3,5,10,14,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s10;s1s2s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29802.inp" -scrdir="/scratch/" chk=000015250-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000040 0.206500 0.030956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.250865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.6295342765 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:6,7,8,9,11,12,4,13,3,5,10,14,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s10;s1s2s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322316 0.000000 8.570749 6.661533 0.000000 8.027017 6.428950 1.568133 0.000000 6.534387 5.071188 2.610448 1.522074 0.000000 8.359095 6.364318 1.546479 2.586637 3.163459 0.000000 8.379234 6.355319 1.546411 2.587143 3.166093 2.546780 0.000000 5.934486 4.626224 3.471886 2.563026 1.419628 3.414111 4.226861 0.000000 5.953033 4.603283 3.468928 2.563203 1.419620 4.219542 3.412087 2.429047 0.000000 3.768603 2.946925 5.248822 4.394352 2.872360 5.359316 5.363567 2.458354 2.458325 0.000000 4.607407 3.611252 4.717325 3.864419 2.466614 4.566990 5.204530 1.411299 2.810165 1.415922 0.000000 4.631185 3.581485 4.714956 3.864473 2.466539 5.196954 4.566787 2.810086 1.411258 1.415833 2.431036 0.000000 2.400314 2.500434 6.715903 5.911147 4.389239 6.721245 6.726151 3.850551 3.851115 1.516958 2.550803 2.551655 0.000000 1.408942 1.246504 7.164511 6.662301 5.189681 6.979697 6.985422 4.651496 4.650125 2.551591 3.407820 3.405774 1.526458 0.000000 9.667573 7.772723 1.111203 2.150569 3.509101 2.162094 2.161862 4.376953 4.376081 6.273245 5.696914 5.696090 7.761607 8.263216 0.000000 8.551598 7.047156 2.178442 1.108039 2.160357 3.518612 2.801036 3.409142 2.703448 4.880630 4.588189 4.090756 6.372976 7.213627 2.429075 0.000000 8.540611 7.055484 2.178308 1.108049 2.160085 2.801552 3.518736 2.701093 3.410382 4.880109 4.088947 4.588877 6.372135 7.212521 2.427759 1.780220 0.000000 7.335495 5.315505 2.200312 2.889410 2.894494 1.105260 2.820109 2.885844 3.833563 4.568650 3.804253 4.565423 5.833718 5.971692 3.094592 3.894871 3.236187 0.000000 8.769521 6.920179 2.206399 2.820542 3.478177 1.106759 3.519034 3.451597 4.746665 5.693014 4.679694 5.702940 7.051684 7.426217 2.518744 3.804103 2.582840 1.789962 0.000000 9.041032 6.923440 2.194290 3.545599 4.191016 1.105928 2.784126 4.472498 5.116649 6.274721 5.542676 6.074521 7.577694 7.674660 2.500794 4.349817 3.789086 1.786227 1.788387 0.000000 9.062303 6.917886 2.194033 3.545715 4.193788 2.785396 1.105909 5.125199 4.470449 6.280142 6.083837 5.542727 7.584089 7.682390 2.499099 3.787946 4.349297 3.159053 3.799469 2.564745 0.000000 7.360074 5.304544 2.200465 2.891600 2.899521 2.818931 1.105207 3.844842 2.883876 4.575482 4.577003 3.804605 5.841023 5.979417 3.094525 3.237067 3.897120 2.641828 3.844294 3.154822 1.786254 0.000000 8.799654 6.903370 2.206230 2.819858 3.479818 3.519023 1.106753 4.751418 3.450776 5.696919 5.708538 4.680656 7.056702 7.432641 2.519489 2.581028 3.802832 3.844342 4.381474 3.799406 1.788415 1.789811 0.000000 6.694933 5.389519 3.531431 2.764684 2.176795 3.171003 4.595296 1.096785 3.425747 3.446535 2.172971 3.906778 4.722709 5.460017 4.286708 3.737347 2.499447 2.796449 2.870807 4.223145 5.383480 4.393933 5.220464 0.000000 6.724136 5.354228 3.526364 2.765116 2.176856 4.586049 3.163322 3.425779 1.096759 3.446414 3.906829 2.172854 4.723419 5.457813 4.285261 2.503631 3.739850 4.380483 5.214980 5.372384 4.215091 2.786407 2.865270 4.336244 0.000000 4.480669 3.772669 5.520805 4.736109 3.454404 5.127138 6.114197 2.174003 3.907383 2.177739 1.097268 3.428391 2.756783 3.475083 6.470132 5.535786 4.786913 4.318067 5.086195 6.060825 6.923062 5.492789 6.702668 2.494578 5.004041 0.000000 4.523818 3.720964 5.517009 4.736226 3.454321 6.104411 5.124075 3.907263 2.173960 2.177516 3.428300 1.097223 2.758032 3.471001 6.468724 4.789558 5.537154 5.478481 6.695624 6.910687 6.057510 4.313959 5.085359 5.003953 2.494463 4.339552 0.000000 2.605600 3.164892 7.296604 6.406951 4.908623 7.490834 7.188910 4.602637 4.111399 2.181152 3.420757 2.723583 1.106714 2.127421 8.313072 6.700195 6.930230 6.662072 7.870148 8.356400 8.086849 6.309198 7.366646 5.547653 4.809743 3.745039 2.525601 0.000000 2.573970 3.188704 7.298364 6.407852 4.909605 7.187308 7.497202 4.112037 4.603887 2.182250 2.723986 3.422138 1.106213 2.129246 8.314186 6.930965 6.700350 6.306046 7.364842 8.084105 8.364603 6.671362 7.875476 4.810261 5.548904 2.525265 3.746533 1.763571 0.000000 0.995683 2.393142 8.987954 8.595643 7.143165 8.686916 8.705193 6.558585 6.572471 4.509638 5.286342 5.303408 3.271605 1.971685 10.096854 9.157420 9.148053 7.627098 9.150351 9.271596 9.291565 7.649118 9.177459 7.285135 7.307312 5.138588 5.169371 3.516904 3.497167 0.000000 C12H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:6,7,8,9,11,12,4,13,3,5,10,14,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;;s8s10;s9s10;s10;s1s2s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4378080 0.2988579 0.2895134 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6198 LenP2D= 20824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.64D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.183474804241 -616.172285765985 0.011189038256 -616.391493828599 -0.219208062614 -615.648262248802 0.743231579796 -616.463490872401 -0.815228623598 -616.529490385470 -0.065999513070 -616.530785063172 -0.001294677701 -616.530942585351 -0.000157522180 -616.530954628382 -0.000012043031 -616.530907540183 0.000047088199 -616.530907084080 0.000000456103 -616.530907856440 -0.000000772360 -616.530907908370 -0.000000051931 -616.530907958074 -0.000000049704 -616.530907960418 -0.000000002343 -616.530907960504 -0.000000000087 -616.530907960492 0.000000000012 -616.530907960 17 6.133682328844e+02 -3.133703618534e+03 1.055174943413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.67D+02 1.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.26D+01 2.57D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 1.97D-01 4.70D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.13D-04 1.65D-03. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.62D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.24D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.06D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.131 3.132 99.561 0.300 0.582 120.774 294.300 11.875 162.728 0.975 2.260 235.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.700S 2017-04-22T06:20:25.000+02:00 -18.81117 -18.76968 -10.04080 -9.92467 -9.91592 -9.90956 -9.90324 -9.90315 -9.90117 -9.90025 -9.90019 -9.89330 -9.87410 -9.87409 -1.01745 -0.93827 -0.78086 -0.73545 -0.70973 -0.67148 -0.66246 -0.60788 -0.60583 -0.55855 -0.54683 -0.51767 -0.49200 -0.44635 -0.43808 -0.43505 -0.41277 -0.40468 -0.40147 -0.39969 -0.37604 -0.37080 -0.36645 -0.35081 -0.34183 -0.33906 -0.32633 -0.31687 -0.31359 -0.30723 -0.29109 -0.28307 -0.27950 -0.27831 -0.26875 -0.23542 -0.22254 -0.21043 -0.05402 -0.03570 -0.03341 0.03729 0.07725 0.08568 0.09662 0.10490 0.11730 0.12586 0.13380 0.14380 0.14741 0.14868 0.15026 0.15524 0.15667 0.16025 0.16253 0.16441 0.16894 0.18920 0.19257 0.19600 0.20242 0.21451 0.22939 0.23227 0.23894 0.26114 0.26608 0.26988 0.28598 0.29170 0.29472 0.31612 0.32011 0.32828 0.33347 0.34303 0.35063 0.35139 0.35310 0.36463 0.38289 0.38389 0.40147 0.40659 0.41137 0.41398 0.42662 0.43579 0.44107 0.44463 0.46216 0.47375 0.48357 0.49031 0.49277 0.54199 0.54880 0.56947 0.58059 0.59972 0.61799 0.62271 0.65513 0.65853 0.67825 0.68421 0.68850 0.72444 0.74833 0.78220 0.79756 0.83852 0.84514 0.87197 0.89187 0.90989 0.92855 0.95769 0.96009 0.98359 0.99640 1.00512 1.03610 1.04433 1.04836 1.07443 1.08275 1.10075 1.12651 1.14298 1.15485 1.16728 1.19987 1.20702 1.27342 1.32256 1.36736 1.37117 1.38926 1.49124 1.55622 1.67455 22.31248 22.41076 22.51211 22.55852 22.57946 22.62443 22.63778 22.65546 22.67561 22.68216 22.71702 22.79515 41.44480 41.52173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.417961 -0.214954 -0.024953 -0.588584 0.492898 -0.703495 -0.703827 -0.399037 -0.398870 0.498437 -0.397562 -0.396154 -0.670303 0.194388 0.198599 0.207049 0.206951 0.235876 0.202268 0.211500 0.211584 0.236081 0.202294 0.231376 0.231470 0.227210 0.227044 0.262305 0.262201 0.376170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.041791 -0.214954 0.173646 -0.174584 0.492898 -0.053851 -0.053869 -0.167661 -0.167401 0.498437 -0.170352 -0.169111 -0.145797 0.194388 0.00000 -5.67566379e-02 -3.95240058e-01 -4.32749688e-03 1.78131228e+02 3.13202671e+00 9.95610986e+01 3.00449687e-01 5.82084437e-01 1.20773735e+02 -14.7523 -7.8605 -3.0509 -0.0006 -0.0004 0.0006 8.0045 19.4584 40.5821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2991 19.3838 40.5674 46.6395 89.0526 109.7603 188.5117 216.9468 247.3229 250.2096 308.0464 326.5028 332.6064 370.7170 390.5157 407.5869 471.1408 486.0418 490.3679 565.0580 633.4772 636.0737 641.3003 705.4390 763.9334 800.1804 814.1631 850.1495 851.6577 873.4991 879.4643 918.2632 924.0204 949.4659 961.3292 964.0182 972.6787 1015.8199 1036.5279 1074.5940 1087.2701 1125.9117 1177.0646 1180.6553 1195.0377 1213.5303 1220.1871 1222.8150 1253.8553 1266.7979 1317.6421 1331.2165 1334.1778 1346.8740 1378.6126 1384.0670 1396.0512 1412.3385 1441.4153 1464.2083 1466.6818 1475.6910 1482.7782 1490.8071 1511.4468 1585.4983 1627.0427 1678.0068 2955.7812 2969.8647 2971.6184 2979.9562 3000.5735 3029.8655 3052.4240 3062.0010 3066.6222 3071.4774 3077.4578 3112.1952 3113.9796 3134.6136 3141.4192 3514.1966 7.4905 4.0634 5.3015 3.0822 2.5948 5.1428 5.3103 1.1418 2.2272 1.0628 6.7252 2.2182 3.5018 2.4660 1.7795 2.7720 3.4831 3.2375 2.1354 3.8830 1.7936 2.9481 3.0529 4.0082 3.2570 2.9087 2.6568 1.2925 3.6956 2.4568 1.5641 1.4610 1.5655 1.7191 1.5372 1.5819 1.3780 2.9381 2.6765 1.6391 1.4835 1.3649 1.1496 2.0651 1.1023 1.9362 2.4649 1.2658 2.0132 1.4991 1.3111 1.4549 1.9736 1.3911 1.2309 5.7440 1.2188 2.6064 1.1108 1.0442 1.0953 1.0546 1.0536 1.0553 2.7592 6.6107 6.5041 8.3723 1.0780 1.0353 1.0411 1.0603 1.0610 1.1023 1.0986 1.0997 1.0985 1.1000 1.0992 1.0871 1.0873 1.0961 1.0973 1.0640 0.0004 0.0009 0.0051 0.0040 0.0121 0.0365 0.1112 0.0317 0.0803 0.0392 0.3760 0.1393 0.2282 0.1997 0.1599 0.2713 0.4555 0.4506 0.3025 0.7305 0.4241 0.7028 0.7398 1.1752 1.1199 1.0973 1.0376 0.5504 1.5793 1.1045 0.7128 0.7259 0.7876 0.9131 0.8370 0.8662 0.7681 1.7863 1.6942 1.1152 1.0333 1.0195 0.9384 1.6961 0.9275 1.6800 2.1622 1.1152 1.8648 1.4174 1.3412 1.5190 2.0699 1.4868 1.3784 6.4830 1.3995 3.0632 1.3598 1.3189 1.3882 1.3530 1.3648 1.3819 3.7138 9.7910 10.1447 13.8894 5.5487 5.3802 5.4165 5.5473 5.6281 5.9621 6.0306 6.0748 6.0866 6.1142 6.1334 6.2039 6.2120 6.3456 6.3800 7.7421 0.6545 0.0293 0.8442 0.0096 0.1515 0.5684 0.7428 0.1144 0.6457 0.4105 1.7559 0.5016 2.2430 0.0598 0.2017 0.0609 28.6637 13.8535 20.7502 16.9028 90.6232 25.5137 45.7543 3.5296 6.0619 26.8661 9.4578 0.9326 15.7370 22.2008 1.4492 0.1844 2.9760 2.3651 0.0025 1.0776 0.0249 5.0213 347.0942 0.5765 4.1599 13.3293 0.2986 5.4266 0.5515 0.9690 4.7117 0.8075 12.3329 18.0511 0.0828 0.9725 55.1349 8.3338 21.8810 1.1737 13.5077 6.2742 33.7043 3.5859 3.9364 0.0357 19.9693 17.1027 22.8398 0.0012 4.4916 184.5876 20.1847 44.9754 34.6403 55.1401 16.9015 20.5044 3.1433 22.7688 63.5290 5.8949 95.6919 0.5794 27.6962 43.6051 0.2949 21.1376 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 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