Gaussian 09 GINC-KIMIK2021 CBGUSER 000103390 EM64L-G09RevD.01 29-Jul-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 164.11649999999997 0 1 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8861.inp" -scrdir="/scratch/" chk=000103390.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103390 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 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 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 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 4 11 11 4 5 14 15 16 17 7 18 7 8 19 20 21 22 23 24 10 12 13 11 25 26 27 28 29 30 31 1.4218 1.3658 1.2195 1.524 1.5027 1.0957 1.0969 1.0964 1.0971 1.3413 1.0873 1.5001 1.5208 1.0965 1.0957 1.087 1.0947 1.0953 1.0953 1.3453 1.5075 1.5032 1.4823 1.088 1.095 1.0952 1.095 1.0916 1.0946 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 14 1 1 1 3 3 16 3 3 7 7 7 7 8 8 19 5 5 6 6 6 6 22 22 23 10 10 12 9 9 11 1 1 2 9 9 9 26 26 27 9 9 9 29 29 30 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 14 15 14 15 15 3 16 17 16 17 17 7 18 18 8 19 20 19 20 20 6 21 21 22 23 24 23 24 24 12 13 13 11 25 25 2 10 10 26 27 28 27 28 28 29 30 31 30 31 31 115.8505 111.7119 109.545 109.1633 108.8242 110.0888 107.4085 109.6374 109.3407 109.5953 109.1987 110.2918 108.7561 123.8183 116.849 119.3235 111.3582 110.3428 109.0597 109.3385 110.0464 106.5804 123.7758 119.5637 116.6522 110.1503 111.3401 111.1844 107.9375 107.9681 108.1324 119.7137 126.331 113.9513 125.4073 119.4326 115.1462 126.3056 107.6478 126.041 110.1732 112.4659 110.3035 107.5865 108.552 107.6273 113.5811 110.1095 110.0884 108.3234 106.3219 108.2196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 18 18 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 9 9 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 3 16 17 2 10 1 16 17 1 16 17 1 16 17 7 18 7 18 7 18 6 21 6 21 5 21 5 21 5 21 22 23 24 22 23 24 22 23 24 11 25 11 25 26 27 28 26 27 28 29 30 31 29 30 31 1 2 1 2 -179.9955 60.3165 -58.8055 0.0004 -179.1757 61.5287 -178.6963 -59.2404 -177.8142 -58.0393 61.4167 -60.4613 59.3137 178.7696 -119.7193 61.3916 119.2041 -59.685 1.7368 -177.1522 -179.5956 1.4887 -0.7324 -179.6482 -90.003 88.9417 31.6119 -149.4433 148.3614 -32.6938 -179.0307 61.262 -59.3854 58.7722 -60.935 178.4176 -57.9705 -177.6778 61.6748 -179.9935 1.4285 0.7784 -177.7996 121.5724 1.5556 -118.6031 -59.1081 -179.1248 60.7165 12.6293 -109.0464 131.7163 -166.6371 71.6872 -47.5501 -151.916 28.9051 26.7159 -152.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5970 LenP2D= 19410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.00D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00201 0.00415 0.00481 0.00639 0.00678 0.00735 0.01182 0.01426 0.01620 0.01695 0.02059 0.02149 0.02793 0.02846 0.04129 0.04220 0.05339 0.05531 0.05537 0.05606 0.05629 0.05667 0.06140 0.06581 0.07005 0.07280 0.07428 0.09338 0.09462 0.11286 0.12869 0.12994 0.13627 0.15685 0.15915 0.15980 0.15999 0.16000 0.16002 0.16004 0.16015 0.16027 0.16059 0.16120 0.16198 0.21783 0.21926 0.21961 0.22029 0.22173 0.23002 0.23932 0.24969 0.25070 0.26798 0.29873 0.30425 0.31227 0.31827 0.32262 0.32342 0.32806 0.34010 0.34042 0.34071 0.34112 0.34136 0.34162 0.34185 0.34208 0.34210 0.34245 0.34257 0.34288 0.34390 0.34522 0.34870 0.35064 0.35142 0.36088 0.41149 0.43534 0.51789 0.57638 0.65145 0.88025 RFO step: Lambda=-6.35569170D-08. 1 2 0.00105702 0.00000081 0.00000074 0.00000004 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 2.80960 2.66156 2.38345 2.90166 2.86336 2.09929 2.08971 2.09055 2.08953 2.56535 2.08325 2.86264 2.93131 2.09199 2.09770 2.08337 2.08943 2.08746 2.09034 2.59171 2.86656 2.86082 2.78989 2.07053 2.09350 2.08391 2.09349 2.07664 2.09422 2.09419 2.02450 1.98132 1.86156 1.90706 1.91708 1.92520 1.86724 1.87460 1.88944 1.90161 1.94940 1.96084 1.88635 2.18207 2.02524 2.07587 1.96077 1.91461 1.91277 1.91547 1.89542 1.86209 2.18711 2.07108 2.02477 1.93807 1.93193 1.93656 1.89136 1.88300 1.88094 2.08945 2.17827 2.01546 2.20776 2.08571 1.98971 2.12577 1.90090 2.25652 1.92905 1.96196 1.92846 1.89205 1.85665 1.89207 1.95729 1.91830 1.91882 1.90651 1.90485 1.85520 -2.95246 1.22321 -0.82425 -0.00512 3.13575 1.20302 -3.01093 -0.88783 -2.96646 -0.89723 1.22587 -0.95382 1.11541 -3.04467 -2.12782 1.01037 2.07311 -1.07188 0.01908 -3.12591 3.13439 0.01669 -0.00371 -3.12141 -2.09957 1.01869 0.03596 -3.12896 2.07491 -1.09001 -3.11723 1.06437 -1.02312 1.03091 -1.07068 3.12502 -0.99857 -3.10016 1.09555 3.14016 0.00037 -0.00169 -3.14147 2.11383 -0.00279 -2.11902 -1.02753 3.13903 1.02279 -0.00298 -2.12730 2.11960 3.13837 1.01405 -1.02223 3.13754 -0.00485 -0.00577 3.13502 -0.00003 -0.00002 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00012 -0.00022 0.00004 0.00007 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00004 0.00003 0.00004 0.00019 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00009 0.00007 0.00011 -0.00004 0.00007 -0.00003 -0.00005 -0.00001 0.00007 -0.00001 0.00002 0.00004 0.00001 -0.00010 0.00004 0.00005 -0.00003 -0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00003 0.00005 -0.00001 0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00005 0.00004 -0.00009 -0.00004 0.00006 -0.00002 0.00013 -0.00008 -0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00008 -0.00004 0.00004 0.00006 -0.00007 0.00023 -0.00044 0.00019 -0.00004 -0.00006 -0.00014 0.00039 0.00034 0.00041 0.00043 0.00043 0.00037 0.00039 0.00038 0.00048 0.00050 0.00049 -0.00005 0.00000 -0.00008 -0.00002 -0.00013 -0.00007 -0.00004 0.00001 -0.00010 -0.00005 0.00128 0.00123 0.00126 0.00121 0.00129 0.00125 0.00043 0.00046 0.00045 0.00045 0.00048 0.00046 0.00037 0.00040 0.00039 0.00012 -0.00004 0.00035 0.00019 -0.00029 -0.00024 -0.00019 -0.00050 -0.00045 -0.00040 -0.00035 -0.00071 -0.00093 -0.00013 -0.00049 -0.00071 -0.00078 -0.00083 -0.00063 -0.00068 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00008 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00012 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00004 0.00007 -0.00004 0.00010 -0.00005 -0.00004 0.00005 -0.00008 0.00003 0.00010 0.00003 -0.00010 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00005 0.00005 0.00005 -0.00007 0.00001 0.00001 -0.00006 0.00000 0.00012 -0.00012 -0.00006 0.00009 -0.00003 -0.00006 0.00000 0.00006 -0.00009 -0.00001 0.00003 -0.00001 0.00000 0.00008 0.00004 0.00008 -0.00016 -0.00007 0.00009 0.00003 -0.00036 -0.00049 -0.00047 -0.00022 -0.00016 -0.00024 -0.00012 -0.00013 -0.00026 -0.00014 -0.00016 -0.00022 -0.00010 -0.00012 -0.00028 -0.00066 -0.00024 -0.00062 -0.00031 -0.00069 -0.00034 -0.00010 0.00005 0.00029 -0.00025 -0.00048 -0.00017 -0.00040 -0.00024 -0.00047 0.00100 0.00091 0.00100 0.00090 0.00081 0.00089 0.00093 0.00085 0.00093 -0.00001 0.00018 0.00009 0.00027 -0.00093 -0.00085 -0.00097 -0.00102 -0.00094 -0.00106 -0.00140 -0.00139 -0.00137 -0.00130 -0.00129 -0.00128 0.00002 0.00008 -0.00016 -0.00009 -0.00008 -0.00008 -0.00022 0.00004 0.00005 -0.00002 0.00000 0.00003 0.00003 -0.00002 0.00005 0.00011 0.00005 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00005 0.00007 0.00007 0.00023 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00011 0.00007 -0.00001 -0.00005 0.00005 -0.00005 -0.00006 -0.00001 0.00013 -0.00005 0.00009 0.00000 0.00011 -0.00015 0.00000 0.00010 -0.00011 0.00001 0.00006 0.00004 -0.00015 -0.00001 0.00002 0.00003 0.00004 0.00005 -0.00010 0.00007 0.00003 -0.00006 -0.00001 0.00001 -0.00004 0.00005 0.00017 -0.00021 -0.00010 0.00015 -0.00005 0.00008 -0.00009 0.00001 -0.00010 -0.00001 0.00004 -0.00004 0.00008 0.00004 0.00007 0.00014 -0.00023 0.00016 -0.00035 0.00022 -0.00040 -0.00055 -0.00061 0.00017 0.00018 0.00017 0.00031 0.00029 0.00011 0.00025 0.00023 0.00026 0.00040 0.00038 -0.00033 -0.00065 -0.00032 -0.00064 -0.00044 -0.00076 -0.00038 -0.00009 -0.00005 0.00024 0.00103 0.00074 0.00109 0.00080 0.00106 0.00077 0.00143 0.00138 0.00144 0.00134 0.00129 0.00136 0.00130 0.00125 0.00131 0.00011 0.00014 0.00044 0.00046 -0.00122 -0.00109 -0.00116 -0.00152 -0.00139 -0.00146 -0.00175 -0.00209 -0.00230 -0.00143 -0.00178 -0.00199 -0.00077 -0.00075 -0.00079 -0.00077 2.80952 2.66147 2.38323 2.90171 2.86341 2.09926 2.08971 2.09058 2.08956 2.56533 2.08330 2.86275 2.93136 2.09200 2.09769 2.08340 2.08945 2.08747 2.09034 2.59166 2.86663 2.86089 2.79012 2.07051 2.09350 2.08394 2.09349 2.07668 2.09411 2.09426 2.02449 1.98127 1.86161 1.90701 1.91702 1.92520 1.86736 1.87455 1.88953 1.90161 1.94951 1.96069 1.88636 2.18217 2.02513 2.07588 1.96083 1.91465 1.91262 1.91546 1.89544 1.86212 2.18715 2.07113 2.02467 1.93814 1.93197 1.93650 1.89135 1.88300 1.88090 2.08950 2.17844 2.01525 2.20766 2.08586 1.98966 2.12584 1.90081 2.25653 1.92895 1.96195 1.92850 1.89201 1.85673 1.89211 1.95736 1.91844 1.91859 1.90667 1.90451 1.85541 -2.95286 1.22266 -0.82486 -0.00495 3.13593 1.20319 -3.01062 -0.88753 -2.96636 -0.89699 1.22610 -0.95357 1.11580 -3.04429 -2.12816 1.00972 2.07279 -1.07252 0.01864 -3.12667 3.13401 0.01660 -0.00376 -3.12117 -2.09855 1.01944 0.03704 -3.12816 2.07596 -1.08924 -3.11580 1.06574 -1.02167 1.03225 -1.06939 3.12638 -0.99727 -3.09891 1.09686 3.14027 0.00051 -0.00124 -3.14101 2.11261 -0.00389 -2.12019 -1.02905 3.13764 1.02133 -0.00473 -2.12940 2.11730 3.13694 1.01227 -1.02422 3.13677 -0.00560 -0.00656 3.13425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.004235 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690629e-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 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 4 11 11 4 5 14 15 16 17 7 18 7 8 19 20 21 22 23 24 10 12 13 11 25 26 27 28 29 30 31 1.4868 1.4084 1.2613 1.5355 1.5152 1.1109 1.1058 1.1063 1.1057 1.3575 1.1024 1.5148 1.5512 1.107 1.1101 1.1025 1.1057 1.1046 1.1062 1.3715 1.5169 1.5139 1.4763 1.0957 1.1078 1.1028 1.1078 1.0989 1.1082 1.1082 -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 = 0.0001|-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 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 4 4 4 4 5 5 14 1 1 1 3 3 16 3 3 7 7 7 7 8 8 19 5 5 6 6 6 6 22 22 23 10 10 12 9 9 11 1 1 2 9 9 9 26 26 27 9 9 9 29 29 30 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 14 15 14 15 15 3 16 17 16 17 17 7 18 18 8 19 20 19 20 20 6 21 21 22 23 24 23 24 24 12 13 13 11 25 25 2 10 10 26 27 28 27 28 28 29 30 31 30 31 31 115.9955 113.5212 106.6596 109.2666 109.8405 110.306 106.9849 107.4068 108.257 108.954 111.6925 112.3476 108.08 125.0235 116.0374 118.9388 112.3438 109.6992 109.5936 109.7485 108.5993 106.6899 125.3121 118.6644 116.0105 111.0432 110.6916 110.9566 108.3671 107.8877 107.7697 119.7168 124.8056 115.4776 126.4956 119.5024 114.0019 121.7975 108.9134 129.289 110.5263 112.4122 110.4928 108.4067 106.3781 108.4075 112.1442 109.9107 109.9403 109.2348 109.1401 106.2949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 18 18 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 9 9 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 3 16 17 2 10 1 16 17 1 16 17 1 16 17 7 18 7 18 7 18 6 21 6 21 5 21 5 21 5 21 22 23 24 22 23 24 22 23 24 11 25 11 25 26 27 28 26 27 28 29 30 31 29 30 31 1 2 1 -169.1633 70.0848 -47.2263 -0.2933 179.6653 68.9281 -172.5137 -50.8686 -169.9659 -51.4076 70.2374 -54.6501 63.9082 -174.4468 -121.9154 57.8899 118.7807 -61.414 1.0933 -179.1013 179.5875 0.9565 -0.2126 -178.8437 -120.2967 58.3668 2.0602 -179.2763 118.8834 -62.4531 -178.6044 60.9837 -58.6202 59.0666 -61.3453 179.0507 -57.214 -177.6259 62.7702 179.9176 0.021 -0.0966 -179.9932 121.1138 -0.16 -121.4111 -58.8733 179.8529 58.6018 -0.1708 -121.8856 121.4441 179.8155 58.1008 -58.5696 179.7676 -0.2778 -0.3309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307585 0.000000 2.408354 4.224846 0.000000 1.421769 2.724002 1.523951 0.000000 2.915735 4.896513 1.502722 2.504990 0.000000 4.720366 6.802066 3.911057 4.840523 2.507259 0.000000 3.577938 5.774856 2.510141 3.567023 1.341286 1.500058 0.000000 4.705767 6.608224 4.667589 5.203011 3.329692 1.520756 2.494895 0.000000 3.546086 3.026151 5.936126 4.802726 6.074290 7.025039 6.391329 6.233120 0.000000 2.300053 2.410688 4.689295 3.629955 4.944331 6.095917 5.280456 5.523365 1.345330 0.000000 1.365823 1.219473 3.673895 2.362270 4.184673 5.868993 4.861574 5.608049 2.513550 1.482302 0.000000 4.712095 4.505370 7.038814 6.071297 7.044580 7.585726 7.113127 6.603379 1.507498 2.468395 3.879186 0.000000 4.324630 3.048403 6.635071 5.329325 6.794090 7.902145 7.311653 7.113237 1.503197 2.542781 3.094768 2.524285 0.000000 3.351363 4.830182 1.095702 2.154121 2.126334 4.500970 3.196803 5.449643 6.872064 5.650947 4.497717 8.045769 7.446665 0.000000 2.660224 4.633011 1.096869 2.150111 2.143267 4.126918 2.627529 4.903613 6.095279 4.773248 3.949819 7.063145 6.980580 1.767152 0.000000 2.063014 2.703597 2.150213 1.096396 3.444880 5.825365 4.465810 6.241599 5.141693 3.978659 2.643484 6.440731 5.611757 2.464484 2.467517 0.000000 2.066729 2.686765 2.164664 1.097120 2.755330 5.049621 3.979684 5.350613 4.964923 3.986301 2.636756 6.328772 5.210803 2.503159 3.064663 1.783059 0.000000 3.370818 5.007109 2.217281 2.858587 1.087317 2.724218 2.099948 3.422201 6.277146 5.287601 4.452690 7.318932 6.792068 2.551674 3.101289 3.852757 2.670382 0.000000 5.203676 7.121577 4.170453 5.105402 2.692302 1.096539 2.143877 2.149307 7.589189 6.704780 6.319876 8.259363 8.303564 4.555396 4.601893 6.110938 5.108278 2.509474 0.000000 5.555460 7.730540 4.597615 5.678557 3.325694 1.095741 2.127043 2.157715 7.851400 6.896404 6.748859 8.295652 8.825856 5.124917 4.613824 6.592775 5.995404 3.679671 1.757493 0.000000 3.705393 6.003556 2.730968 3.825671 2.102224 2.212380 1.087007 3.059126 6.487633 5.303969 5.010100 7.098044 7.565287 3.472829 2.386454 4.559126 4.484141 3.064942 3.054944 2.413338 0.000000 5.761651 7.572510 5.689841 6.244087 4.287913 2.158263 3.442825 1.094718 7.025334 6.442398 6.598893 7.279119 7.843866 6.404990 5.951607 7.298500 6.310409 4.238796 2.477141 2.482402 4.002631 0.000000 4.180446 5.842824 4.458130 4.712201 3.178738 2.173607 2.775133 1.095268 5.513008 4.898257 4.926800 6.010723 6.241253 5.258697 4.876606 5.786063 4.698134 3.051934 2.509039 3.076610 3.499887 1.771034 0.000000 4.603302 6.566293 4.859117 5.325631 3.731241 2.171688 2.758137 1.095297 5.855653 5.144086 5.458179 6.043555 6.912046 5.761348 4.883216 6.290177 5.651146 4.074249 3.069702 2.521706 2.946485 1.771401 1.773691 0.000000 2.436667 3.278917 4.606283 3.840759 4.806642 5.714429 4.893898 5.155709 2.105253 1.087968 2.179784 2.652107 3.511894 5.642980 4.472884 4.217144 4.416589 5.331693 6.466299 6.386814 4.731417 6.091945 4.726799 4.599892 0.000000 5.490620 4.958846 7.863047 6.807128 7.995840 8.647422 8.111400 7.691694 2.147113 3.192446 4.518719 1.094997 2.778589 8.840415 7.849241 7.040981 7.073975 8.286632 9.326780 9.347403 8.048730 8.370564 7.100535 7.111086 3.428946 0.000000 4.656637 4.912005 6.855309 6.069723 6.841179 7.214466 6.736548 6.259123 2.175768 2.597738 4.079268 1.095241 3.482058 7.907692 6.730406 6.450866 6.488845 7.252560 7.998441 7.811942 6.581032 6.949802 5.832675 5.553845 2.309494 1.767283 0.000000 5.268339 5.124167 7.516606 6.606074 7.321339 7.599683 7.333228 6.458192 2.148763 3.176992 4.507118 1.095010 2.792889 8.527240 7.631684 7.104407 6.743789 7.482490 8.217474 8.321496 7.423298 6.996514 5.823323 5.952955 3.389075 1.777934 1.767754 0.000000 3.965291 2.396518 6.113583 4.737023 6.322732 7.655911 7.012842 7.009361 2.182635 2.747744 2.741423 3.477446 1.091551 6.821114 6.592348 5.011209 4.449435 6.214322 7.942135 8.640417 7.368702 7.770298 6.074467 6.956800 3.820860 3.827603 4.330523 3.730059 0.000000 5.034670 3.471078 7.365844 5.992643 7.676753 8.895312 8.221556 8.140668 2.142271 3.181589 3.714462 2.876190 1.094645 8.142343 7.645717 6.101162 5.925145 7.725030 9.324620 9.798424 8.402127 8.893330 7.298160 7.885154 4.097080 2.700122 3.851930 3.295972 1.772290 0.000000 5.052725 3.980224 7.293845 6.069778 7.253947 8.094601 7.696824 7.150249 2.142788 3.298769 3.949319 2.692742 1.095687 8.120625 7.696639 6.478527 5.856428 7.151365 8.450482 9.025004 8.028178 7.753609 6.237537 6.987758 4.162666 2.985674 3.726984 2.514713 1.750498 1.774479 0.000000 0.9974290 0.3599613 0.2839110 -9.89686 -9.89505 -9.89079 -9.88790 -9.88639 -9.88602 -9.88274 -9.87376 -1.02278 -0.94332 -0.75024 -0.73779 -0.70828 -0.66483 -0.63472 -0.62957 -0.58756 -0.54751 -0.51338 -0.49208 -0.48159 -0.44427 -0.43767 -0.41160 -0.40624 -0.39806 -0.39340 -0.38833 -0.36825 -0.36287 -0.35569 -0.34771 -0.33886 -0.33409 -0.32808 -0.32307 -0.31418 -0.30897 -0.29417 -0.28438 -0.27773 -0.25019 -0.22883 -0.21471 -0.20695 -0.05957 -0.00851 0.03296 0.08995 0.09160 0.09680 0.10799 0.11830 0.11890 0.12120 0.12955 0.13390 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 31 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|31 H 1S|2S 1.13231 0.85931 0.94853 0.88061 1.04268 1.16922 1.24695 0.17497 0.33692 0.43721 1.13246 0.85923 0.97300 0.83882 1.23701 1.12803 1.04241 0.39035 0.29675 0.33098 1.17422 0.81417 0.72680 0.64707 0.86709 0.90940 0.92318 0.09195 0.15692 0.18685 1.17431 0.81421 0.74774 0.58073 0.86268 0.80782 0.95423 0.04778 0.08513 0.18449 1.17442 0.81411 0.75611 0.45159 0.79878 0.88256 0.91865 0.20385 0.03495 0.11831 1.17423 0.81426 0.72821 0.62214 0.89370 0.87978 0.91982 0.14510 0.10060 0.17568 1.17445 0.81408 0.75872 0.46280 0.78505 0.88357 0.92308 0.18474 0.06559 0.12792 1.17424 0.81437 0.72979 0.65929 0.89880 0.89524 0.92391 0.17000 0.16863 0.23616 1.17451 0.81405 0.76707 0.34509 0.84990 0.84965 0.83783 -0.00768 -0.00678 -0.07459 1.17432 0.81401 0.74973 0.53768 0.89236 0.86619 0.88621 0.12517 0.20115 0.24361 1.17452 0.81392 0.80535 0.20591 0.81474 0.89842 0.77992 0.06553 0.08490 0.14054 1.17419 0.81429 0.72784 0.71574 0.92995 0.89289 0.92150 0.22733 0.16232 0.21919 1.17415 0.81429 0.72539 0.72037 0.91953 0.94180 0.89326 0.23131 0.19696 0.17457 0.51372 0.27976 0.51555 0.26514 0.51843 0.25180 0.51766 0.26518 0.52181 0.24783 0.51790 0.26987 0.51845 0.27657 0.52229 0.24755 0.51616 0.27219 0.51440 0.25826 0.51493 0.26786 0.51571 0.23372 0.51100 0.26095 0.51481 0.24848 0.51138 0.26031 0.51058 0.21425 0.50962 0.25675 0.51230 0.27498 0.5541 1.6498 -0.3835 1.7822 -75.5020 -78.6215 -77.0620 -8.8351 1.2463 0.8545 1.5598 -1.5597 -0.0002 -8.8351 1.2463 0.8545 -39.9115 -20.2091 -4.1438 13.1663 23.2349 -1.2709 2.6240 -5.0940 -7.1347 -4.5624 -3701.5832 -1299.8389 -275.2291 -10.1598 4.4019 -39.1073 15.4739 -2.4975 -4.0520 -842.0065 -660.5746 -259.9759 2.4771 10.1894 -3.1877 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 0 164.11649999999997 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333782 0.000000 2.436010 4.229065 0.000000 1.486776 2.737480 1.535493 0.000000 3.034419 4.837197 1.515225 2.551607 0.000000 4.897508 6.750639 3.970193 4.943039 2.552447 0.000000 3.713408 5.755962 2.549470 3.650255 1.357524 1.514844 0.000000 5.173964 6.974657 4.923221 5.634380 3.638241 1.551182 2.547064 0.000000 3.671984 3.093304 6.097405 4.969638 6.371465 7.443904 6.718483 7.005532 0.000000 2.347608 2.475607 4.760851 3.730124 5.069804 6.278569 5.431985 5.992777 1.371473 0.000000 1.408435 1.261268 3.736855 2.455569 4.249925 5.955919 4.946219 6.036739 2.543429 1.476344 0.000000 4.815911 4.597335 7.181086 6.227842 7.330820 8.016993 7.434816 7.309390 1.516919 2.498911 3.909005 0.000000 4.482242 3.036893 6.846466 5.513441 7.204321 8.486632 7.754339 8.167071 1.513879 2.557926 3.114166 2.562915 0.000000 3.376848 4.832212 1.110894 2.137724 2.161619 4.583831 3.253089 5.738456 7.027635 5.723135 4.566142 8.184681 7.647630 0.000000 2.624586 4.696085 1.105825 2.168211 2.163728 4.193790 2.679200 5.003902 6.175440 4.812435 4.007748 7.118466 7.078990 1.781753 0.000000 2.113029 2.833625 2.199392 1.106272 3.509520 5.957699 4.588699 6.667945 5.251245 4.105110 2.793930 6.554956 5.654863 2.438258 2.556414 0.000000 2.121580 2.537606 2.207150 1.105732 2.782003 5.097407 4.018158 5.828825 5.118848 4.018467 2.639264 6.469001 5.440464 2.572041 3.105937 1.790456 0.000000 3.506668 4.861163 2.231073 2.881492 1.102410 2.779858 2.122843 3.915457 6.618652 5.411640 4.490041 7.658777 7.285485 2.593991 3.128770 3.870419 2.667050 0.000000 5.126157 6.690437 4.188541 5.020472 2.673776 1.107034 2.156580 2.189099 7.620532 6.512410 6.061322 8.300479 8.511828 4.687803 4.670662 6.073660 4.932994 2.436303 0.000000 5.813039 7.752713 4.578488 5.747258 3.252441 1.110055 2.157495 2.176414 8.480842 7.289227 6.954789 9.013096 9.556361 5.032268 4.689995 6.695774 5.959386 3.525768 1.778648 0.000000 3.802086 6.048838 2.769557 3.915181 2.119931 2.230463 1.102470 2.871731 6.748261 5.439696 5.105726 7.344548 7.907677 3.522597 2.434158 4.709826 4.534624 3.096456 3.123625 2.595486 0.000000 6.206591 7.883881 5.928264 6.640412 4.560005 2.204628 3.505695 1.105678 7.818998 6.900265 6.991564 8.037626 8.944606 6.680811 6.063191 7.696369 6.739680 4.674074 2.537320 2.509248 3.886044 0.000000 4.585245 6.182742 4.810712 5.223865 3.620210 2.199379 2.821982 1.104635 6.042099 5.115905 5.253631 6.349667 7.168809 5.727104 4.977240 6.276227 5.342185 3.809413 2.546101 3.101096 3.220169 1.792334 0.000000 5.323188 7.304340 5.133094 5.906408 4.051666 2.203892 2.808365 1.106159 7.085290 6.060051 6.247607 7.247592 8.372146 5.992004 4.970710 6.858409 6.287008 4.574541 3.113101 2.544279 2.688835 1.788139 1.785955 0.000000 2.401551 3.363205 4.597875 3.888199 4.793297 5.720331 4.900875 5.308878 2.135761 1.095676 2.167041 2.687743 3.539316 5.646052 4.463947 4.364338 4.365165 5.299633 6.115233 6.674389 4.753562 6.241866 4.504429 5.223361 0.000000 5.516217 5.143376 7.905179 6.894948 8.201424 9.004933 8.337327 8.320599 2.169519 3.233519 4.562919 1.107831 2.830955 8.872775 7.770562 7.072437 7.192752 8.576765 9.326702 9.979501 8.170896 9.073679 7.393216 8.190662 3.465454 0.000000 4.706031 5.019524 6.929265 6.182812 7.002301 7.468743 6.924362 6.661435 2.189220 2.622846 4.097870 1.102758 3.520550 7.983972 6.745517 6.582287 6.552649 7.442338 7.873040 8.405110 6.723048 7.392865 5.773423 6.471034 2.338361 1.793007 0.000000 5.519512 5.140458 7.846361 6.895486 7.833139 8.315100 7.907650 7.501474 2.169094 3.234844 4.563180 1.107829 2.828402 8.856172 7.880536 7.315132 6.999075 8.046241 8.509315 9.335289 7.918829 8.109325 6.481572 7.528751 3.467891 1.773895 1.793015 0.000000 4.104135 2.218268 6.325053 4.892743 6.774451 8.304331 7.495690 8.182135 2.180276 2.713093 2.697604 3.515475 1.098911 7.018406 6.671598 4.960247 4.700570 6.775138 8.248570 9.370090 7.731605 8.992052 7.222585 8.469495 3.801924 3.836579 4.356207 3.836110 0.000000 5.220631 3.770780 7.596901 6.241424 8.087418 9.437454 8.632644 9.102863 2.159320 3.277852 3.883941 2.814941 1.108212 8.369553 7.736396 6.226627 6.259349 8.237628 9.521024 10.487019 8.695741 9.906580 8.125218 9.226430 4.176159 2.630369 3.827582 3.168314 1.799483 0.000000 5.217827 3.761253 7.528315 6.234907 7.706542 8.775456 8.211736 8.355624 2.159686 3.275834 3.878757 2.818926 1.108197 8.344263 7.839746 6.493967 6.028650 7.676562 8.715590 9.869585 8.452839 9.026871 7.300841 8.639294 4.174835 3.178006 3.829342 2.631933 1.798414 1.773530 0.000000 1.0104181 0.3213324 0.2585802 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5880 LenP2D= 19063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.08D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.251686409086 -579.295711282819 -0.044024873732 -579.487486082913 -0.191774800095 -578.703334699595 0.784151383319 -579.527676379681 -0.824341680086 -579.608655317145 -0.080978937464 -579.610167679063 -0.001512361918 -579.610290343851 -0.000122664788 -579.610316604527 -0.000026260676 -579.610319457981 -0.000002853454 -579.610185443333 0.000134014648 -579.610185623627 -0.000000180294 -579.610185581539 0.000000042088 -579.610185688613 -0.000000107074 -579.610185696160 -0.000000007547 -579.610185696423 -0.000000000263 -579.610185696443 -0.000000000020 -579.610185696460 -0.000000000017 -579.610185696 18 5.774801458202e+02 -2.895704681665e+03 9.662449473891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18014204e-01 6.49088298e-01 -1.50894461e-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 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010862072 0.014902331 -0.012683963 -0.017386863 -0.045878879 0.030680087 -0.001655473 0.009233433 0.000430328 0.019620318 -0.028222939 0.006738888 -0.000009391 -0.008845725 -0.004336419 0.004520692 -0.004432342 -0.000946965 0.006690987 0.004699841 0.000059247 -0.002689904 0.009986415 0.001788879 -0.015024772 0.009600976 0.003516900 0.012396525 -0.009180004 -0.004247297 -0.010194901 0.053525318 -0.027265118 0.004441774 -0.000671436 -0.003572300 0.006533097 -0.001984277 0.005507444 0.000386993 -0.009325881 0.002188014 0.001014615 0.000490079 -0.005826977 -0.004768117 -0.007143232 0.000253462 -0.001847884 -0.002746675 0.006406172 0.000370992 -0.000509960 0.009799521 0.002646746 -0.002288486 0.005842375 0.005608778 0.004324156 -0.003502904 -0.001928307 -0.000584470 -0.009001108 0.001830690 0.007667789 0.003005210 -0.004405476 -0.002758360 0.002692592 -0.003999157 0.001929041 -0.004979095 0.004183079 0.002538129 -0.002887496 -0.008442421 0.001043454 -0.000315197 0.003274616 0.000902841 -0.004506253 -0.002643481 0.006157730 0.004730306 0.002301681 -0.007476396 -0.000646651 -0.007304488 -0.002586825 -0.000786904 -0.004383021 0.007634355 0.001865222 0.053525318 0.010869865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.625512923860 -579.625750615311 -0.000237691451 -579.625750899233 -0.000000283922 -579.625750359979 0.000000539254 -579.625882456697 -0.000132096718 -579.625882299239 0.000000157458 -579.625882614305 -0.000000315066 -579.625882627095 -0.000000012790 -579.625882653972 -0.000000026877 -579.625882655003 -0.000000001031 -579.625882655110 -0.000000000107 -579.625882655127 -0.000000000017 -579.625882655 12 5.766231752462e+02 -2.858928876653e+03 9.484658391703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791163 -18.745494 -10.016305 -9.947407 -9.935886 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0.551043 0.577796 0.607657 0.627012 0.670333 0.695569 0.725175 0.748084 0.758824 0.821299 0.839447 0.858651 0.873365 0.890499 0.905018 0.917717 0.943370 0.966317 0.971968 0.982400 1.018695 1.021867 1.051846 1.059306 1.081508 1.085281 1.092847 1.101567 1.107414 1.125531 1.128208 1.168622 1.190115 1.208553 1.240238 1.319867 1.334288 1.355408 1.371690 1.381085 1.665871 1.770724 22.335305 22.405414 22.510874 22.521542 22.568737 22.600086 22.642456 22.650093 22.656692 22.723816 22.732179 41.521061 41.565108 29.115658 29.117263 15.957363 15.959215 15.958177 15.953991 15.956900 15.955963 15.956399 15.958549 15.957041 15.955383 15.958040 2.475426 2.803930 1.507712 1.467923 1.451948 1.539443 1.523380 1.383350 1.562789 1.521740 1.569502 1.127133 1.597115 1.319968 1.111559 1.309849 1.188306 1.023435 1.032892 1.782882 1.272955 1.319310 1.202585 1.021029 1.369008 1.282142 1.316643 1.281507 1.271779 1.311826 1.492324 1.396687 1.471291 2.272877 1.345655 2.429370 1.194375 1.838585 1.381171 1.939582 2.159520 1.087861 1.077756 1.073519 0.989996 1.195934 1.160806 1.059813 1.117505 1.058838 1.142831 1.149435 0.962420 0.986485 1.319038 1.179323 1.022765 1.226364 1.991366 1.441536 1.110996 1.328971 1.103525 1.141380 1.461157 1.610053 1.334959 1.534114 1.303067 1.436108 1.342058 1.472189 1.279888 1.210381 1.453812 1.173762 1.383866 1.376920 1.415108 1.716740 2.030092 1.620711 2.113068 1.992499 1.521197 1.501515 1.965283 1.787892 1.759429 2.065368 2.230208 2.675160 2.049308 1.515803 2.478385 1.929188 1.581750 1.986924 1.804313 3.267971 2.451855 2.619367 2.456105 2.095927 2.604871 2.348251 2.568236 2.882535 2.818641 3.027553 2.930645 2.896534 2.970659 2.874474 3.105617 3.070305 3.029090 2.942116 2.972469 2.548262 2.695754 2.648066 2.549790 2.594556 2.540213 2.598473 2.615015 2.679109 2.651453 2.704140 2.677970 2.686928 2.718393 2.615642 2.693828 2.809741 2.794667 2.863256 5.061719 5.375634 57.410661 57.403282 57.400684 57.406747 57.403166 57.382722 57.389037 57.397623 57.378666 57.392751 57.395347 105.850434 105.840819 5.766231752462D+02 PT1867.800S 2017-07-29T21:57:17.000+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 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.228707 -0.229037 -0.497641 -0.259122 -0.153329 -0.453514 -0.180007 -0.670440 0.450953 -0.490428 0.216246 -0.785234 -0.791617 0.206527 0.219312 0.229772 0.217162 0.230363 0.212230 0.204976 0.230159 0.211651 0.227348 0.217211 0.250573 0.228053 0.236712 0.228314 0.275166 0.233632 0.212716 0.00000 -9.90527 -9.90191 -9.89949 -9.89387 -9.89334 -9.89270 -9.88587 -9.88043 -0.99061 -0.91324 -0.74775 -0.73018 -0.70004 -0.66063 -0.63439 -0.62900 -0.58081 -0.54270 -0.51436 -0.48988 -0.47119 -0.44065 -0.42528 -0.40590 -0.39919 -0.39587 -0.39009 -0.38481 -0.36475 -0.36075 -0.35001 -0.34496 -0.33959 -0.33464 -0.32346 -0.31923 -0.31570 -0.31087 -0.29150 -0.28852 -0.28171 -0.24329 -0.22617 -0.21351 -0.20732 -0.07420 -0.01069 0.03883 0.06816 0.08911 0.09193 0.10283 0.11003 0.11432 0.11999 0.12631 0.13157 0.14142 0.14803 0.15814 0.16197 0.16225 0.16466 0.17641 0.18059 0.18359 0.18527 0.19237 0.19304 0.19894 0.20550 0.21402 0.22088 0.22603 0.23439 0.25423 0.26319 0.26835 0.27579 0.27966 0.28477 0.29381 0.30319 0.30781 0.31681 0.32800 0.33271 0.33449 0.35026 0.35928 0.36413 0.37149 0.37699 0.38608 0.39940 0.42581 0.42868 0.43903 0.44839 0.45616 0.46750 0.48275 0.49043 0.49910 0.51623 0.54006 0.55104 0.57780 0.60766 0.62701 0.67033 0.69557 0.72518 0.74808 0.75882 0.82130 0.83945 0.85865 0.87337 0.89050 0.90502 0.91772 0.94337 0.96632 0.97197 0.98240 1.01870 1.02187 1.05185 1.05931 1.08151 1.08528 1.09285 1.10157 1.10741 1.12553 1.12821 1.16862 1.19011 1.20855 1.24024 1.31987 1.33429 1.35541 1.37169 1.38109 1.66587 1.77072 22.33530 22.40541 22.51087 22.52154 22.56874 22.60009 22.64246 22.65009 22.65669 22.72382 22.73218 41.52106 41.56511 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79116 -18.74549 -10.01631 -9.94741 -9.93589 -9.90527 -9.90191 -9.89949 -9.89387 -9.89334 -9.89270 -9.88587 -9.88043 -0.99061 -0.91324 -0.74775 -0.73018 -0.70004 -0.66063 -0.63439 -0.62900 -0.58081 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 31 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|31 H 1S|2S 1.13242 0.85925 0.95176 0.90591 1.04184 1.14459 1.22241 0.23041 0.35342 0.43425 1.13252 0.85918 0.97393 0.85697 1.23152 1.11012 1.03770 0.42557 0.32302 0.32232 1.17426 0.81420 0.72613 0.65639 0.85953 0.90512 0.91523 0.09066 0.15783 0.17895 1.17444 0.81418 0.74913 0.60945 0.83748 0.78566 0.95216 0.05823 0.09198 0.17648 1.17447 0.81414 0.75635 0.46771 0.79711 0.87315 0.90698 0.20230 0.05572 0.11482 1.17429 0.81428 0.72676 0.63737 0.89648 0.85863 0.90968 0.16278 0.08119 0.17838 1.17449 0.81413 0.75908 0.47202 0.78707 0.87324 0.91005 0.17811 0.06226 0.12388 1.17428 0.81440 0.72696 0.67618 0.90976 0.86855 0.91670 0.21374 0.14550 0.22310 1.17457 0.81405 0.76868 0.37029 0.89480 0.83926 0.77414 -0.06290 -0.05192 0.02759 1.17435 0.81405 0.74921 0.54849 0.91057 0.86156 0.85792 0.09133 0.21129 0.25420 1.17464 0.81394 0.80624 0.23414 0.79177 0.87064 0.77973 0.07662 0.07935 0.12200 1.17422 0.81431 0.72598 0.72926 0.92783 0.88461 0.91511 0.24040 0.15718 0.20933 1.17418 0.81430 0.72240 0.74314 0.90306 0.93975 0.89749 0.20844 0.22172 0.17752 0.50800 0.29373 0.51076 0.26684 0.51383 0.26132 0.51131 0.26191 0.51547 0.26314 0.51386 0.27963 0.51086 0.28684 0.51549 0.26623 0.51124 0.27495 0.51012 0.26420 0.51108 0.27928 0.51136 0.23831 0.50565 0.26689 0.51113 0.25139 0.50565 0.26699 0.50296 0.19440 0.50543 0.27569 0.50536 0.27526 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 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276236 -0.272857 -0.478294 -0.249193 -0.162759 -0.439827 -0.154317 -0.669171 0.451461 -0.472977 0.250934 -0.778218 -0.801993 0.198271 0.222403 0.224855 0.226777 0.221392 0.206508 0.202300 0.218278 0.213815 0.225688 0.209635 0.250327 0.227462 0.237487 0.227360 0.302642 0.218872 0.219375 0.00000 -1.68068727e-02 6.46742495e-01 -3.57951566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0427 1.6439 -0.9098 1.8793 -71.0623 -76.9353 -79.9111 -7.9675 2.5633 1.6580 4.9073 -0.9657 -3.9416 -7.9675 2.5633 1.6580 -56.9960 -29.2777 -16.3900 7.8900 23.7052 -6.8368 5.3368 -3.8068 -12.0417 -5.9897 -4108.0486 -1298.3807 -261.4848 -50.0944 47.6934 -75.4094 48.5329 35.4606 31.2748 -909.9652 -744.3793 -263.8607 20.9551 26.0679 -23.0346 0 -579.6258827 6.258E-9 2.818E-5 3.64845,-0.7179986,-2.9304514,-5.9236764,1.9057206,1.2326547 C01 [X(C11H18O2)] -0.0168069 0.6467425 -0.3579516 @ 0.000014224 0.000014304 0.000026934 0.000044562 0.000073349 -0.000070354 0.000003216 -0.000014154 -0.000000487 -0.000043736 0.000007438 -0.000037858 0.000023213 0.000015817 -0.000036279 -0.000000665 0.000030860 0.000001909 0.000005688 -0.000053316 0.000009638 0.000009572 0.000001594 0.000014289 0.000041708 -0.000052681 -0.000014022 -0.000028678 0.000077037 -0.000050048 -0.000010769 -0.000138793 0.000084141 -0.000020495 0.000026488 0.000013984 -0.000058396 0.000009623 -0.000022344 0.000000701 0.000003416 0.000008342 -0.000010495 0.000007315 0.000001862 -0.000012247 -0.000015204 0.000014426 0.000012295 0.000003986 0.000014363 -0.000014848 -0.000003405 0.000020867 -0.000003908 -0.000004437 0.000004981 0.000003204 -0.000008923 0.000000440 -0.000000184 0.000007277 -0.000011860 0.000005658 0.000008991 -0.000004946 -0.000002832 0.000006445 0.000004633 -0.000007282 -0.000008865 -0.000006148 0.000012854 -0.000003270 0.000013577 0.000002451 -0.000009394 -0.000008560 0.000008493 0.000003267 -0.000004735 -0.000003403 0.000001305 -0.000000705 -0.000006397 -0.000005172 0.000007642 0.000019068 0.000002376 0.000007798 0.000017426 0.000016728 0.000018520 164.11649999999997 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000103390 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9588.inp" -scrdir="/scratch/" chk=000103390-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 000103390 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 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 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| 0.000137 0.000032 0.071758 0.022583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.2139558653 166 384 166 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 31 31 31 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 0 164.11649999999997 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333782 0.000000 2.436009 4.229065 0.000000 1.486776 2.737481 1.535493 0.000000 3.034418 4.837197 1.515226 2.551607 0.000000 4.897508 6.750639 3.970194 4.943039 2.552447 0.000000 3.713409 5.755962 2.549471 3.650255 1.357524 1.514844 0.000000 5.173964 6.974658 4.923222 5.634380 3.638241 1.551183 2.547065 0.000000 3.671984 3.093304 6.097405 4.969637 6.371465 7.443904 6.718483 7.005531 0.000000 2.347609 2.475607 4.760851 3.730124 5.069804 6.278569 5.431986 5.992777 1.371473 0.000000 1.408434 1.261269 3.736854 2.455569 4.249924 5.955918 4.946219 6.036738 2.543429 1.476343 0.000000 4.815911 4.597335 7.181085 6.227841 7.330820 8.016992 7.434817 7.309389 1.516919 2.498911 3.909005 0.000000 4.482242 3.036892 6.846466 5.513440 7.204320 8.486632 7.754339 8.167071 1.513880 2.557926 3.114166 2.562916 0.000000 3.376847 4.832213 1.110894 2.137724 2.161619 4.583831 3.253089 5.738456 7.027635 5.723135 4.566142 8.184680 7.647630 0.000000 2.624586 4.696086 1.105825 2.168211 2.163728 4.193790 2.679200 5.003902 6.175439 4.812435 4.007747 7.118465 7.078990 1.781753 0.000000 2.113029 2.833626 2.199391 1.106272 3.509520 5.957699 4.588699 6.667946 5.251245 4.105110 2.793930 6.554956 5.654863 2.438257 2.556414 0.000000 2.121581 2.537607 2.207149 1.105733 2.782003 5.097407 4.018158 5.828825 5.118848 4.018467 2.639265 6.469001 5.440464 2.572041 3.105937 1.790456 0.000000 3.506668 4.861164 2.231073 2.881492 1.102409 2.779858 2.122843 3.915457 6.618652 5.411640 4.490040 7.658777 7.285485 2.593991 3.128770 3.870419 2.667049 0.000000 5.126157 6.690437 4.188541 5.020472 2.673777 1.107033 2.156580 2.189099 7.620532 6.512410 6.061321 8.300479 8.511827 4.687803 4.670662 6.073660 4.932994 2.436303 0.000000 5.813040 7.752714 4.578489 5.747258 3.252442 1.110056 2.157495 2.176415 8.480843 7.289227 6.954789 9.013096 9.556362 5.032269 4.689995 6.695775 5.959386 3.525768 1.778648 0.000000 3.802086 6.048838 2.769557 3.915181 2.119932 2.230463 1.102470 2.871731 6.748261 5.439695 5.105726 7.344547 7.907677 3.522597 2.434158 4.709826 4.534624 3.096456 3.123625 2.595486 0.000000 6.206591 7.883882 5.928265 6.640413 4.560006 2.204629 3.505695 1.105679 7.818999 6.900265 6.991564 8.037626 8.944606 6.680811 6.063191 7.696369 6.739680 4.674075 2.537320 2.509248 3.886044 0.000000 4.585246 6.182742 4.810713 5.223866 3.620211 2.199380 2.821983 1.104635 6.042099 5.115905 5.253630 6.349667 7.168809 5.727105 4.977240 6.276227 5.342185 3.809413 2.546101 3.101097 3.220169 1.792334 0.000000 5.323189 7.304340 5.133095 5.906409 4.051667 2.203892 2.808366 1.106159 7.085291 6.060052 6.247606 7.247592 8.372146 5.992004 4.970710 6.858410 6.287008 4.574541 3.113101 2.544279 2.688835 1.788139 1.785955 0.000000 2.401552 3.363206 4.597875 3.888199 4.793297 5.720331 4.900876 5.308878 2.135760 1.095676 2.167041 2.687742 3.539316 5.646052 4.463947 4.364339 4.365166 5.299633 6.115233 6.674389 4.753562 6.241867 4.504429 5.223361 0.000000 5.516218 5.143377 7.905179 6.894948 8.201424 9.004933 8.337328 8.320599 2.169520 3.233519 4.562920 1.107831 2.830955 8.872775 7.770562 7.072438 7.192753 8.576766 9.326702 9.979502 8.170896 9.073680 7.393216 8.190663 3.465454 0.000000 4.706031 5.019524 6.929265 6.182812 7.002300 7.468743 6.924362 6.661434 2.189220 2.622846 4.097869 1.102758 3.520551 7.983971 6.745516 6.582287 6.552649 7.442338 7.873039 8.405110 6.723047 7.392865 5.773422 6.471033 2.338360 1.793007 0.000000 5.519512 5.140458 7.846360 6.895486 7.833139 8.315100 7.907650 7.501473 2.169094 3.234844 4.563180 1.107830 2.828403 8.856171 7.880536 7.315132 6.999075 8.046240 8.509314 9.335289 7.918829 8.109325 6.481572 7.528751 3.467891 1.773895 1.793015 0.000000 4.104134 2.218267 6.325053 4.892743 6.774450 8.304331 7.495690 8.182134 2.180276 2.713093 2.697605 3.515476 1.098910 7.018405 6.671597 4.960247 4.700570 6.775138 8.248569 9.370090 7.731605 8.992052 7.222584 8.469495 3.801924 3.836580 4.356208 3.836110 0.000000 5.220631 3.770779 7.596901 6.241424 8.087417 9.437454 8.632644 9.102862 2.159320 3.277852 3.883941 2.814942 1.108212 8.369552 7.736396 6.226627 6.259349 8.237628 9.521024 10.487020 8.695741 9.906580 8.125217 9.226430 4.176159 2.630370 3.827583 3.168314 1.799484 0.000000 5.217826 3.761252 7.528314 6.234907 7.706541 8.775455 8.211736 8.355623 2.159686 3.275834 3.878757 2.818926 1.108196 8.344262 7.839745 6.493967 6.028650 7.676562 8.715590 9.869585 8.452839 9.026871 7.300840 8.639293 4.174835 3.178006 3.829342 2.631932 1.798414 1.773529 0.000000 C11H18O2 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 0 164.11649999999997 AuxInfo=1/0/N:8,12,13,6,7,5,3,4,10,9,11,2,1/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.1/rA:31OO1CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s5s6;s6;;s9;s1s2s10;s9;s9;s3;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0104180 0.3213324 0.2585802 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= 6555 NPrTT= 32712 LenC2= 5880 LenP2D= 19063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.08D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.287368281216 -579.293252568412 -0.005884287196 -579.467465157774 -0.174212589362 -578.910649024712 0.556816133062 -579.581078121663 -0.670429096951 -579.623078591983 -0.042000470320 -579.625622436119 -0.002543844136 -579.625800887195 -0.000178451076 -579.625821537903 -0.000020650708 -579.625824327322 -0.000002789418 -579.625882598427 -0.000058271105 -579.625882632153 -0.000000033726 -579.625882740390 -0.000000108236 -579.625882812616 -0.000000072226 -579.625882829804 -0.000000017189 -579.625882830955 -0.000000001151 -579.625882830956 -0.000000000001 -579.625882830963 -0.000000000007 -579.625882831 18 5.766231280785e+02 -2.858928803969e+03 9.484658371942e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408314. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.04D-15 1.04D-09 XBig12= 2.23D+02 9.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.04D-15 1.04D-09 XBig12= 7.72D+01 2.22D+00. 93 vectors produced by pass 2 Test12= 6.04D-15 1.04D-09 XBig12= 1.83D-01 4.74D-02. 93 vectors produced by pass 3 Test12= 6.04D-15 1.04D-09 XBig12= 3.87D-05 7.97D-04. 43 vectors produced by pass 4 Test12= 6.04D-15 1.04D-09 XBig12= 3.32D-09 6.19D-06. 3 vectors produced by pass 5 Test12= 6.04D-15 1.04D-09 XBig12= 1.87D-13 4.96D-08. 1 vectors produced by pass 6 Test12= 6.04D-15 1.04D-09 XBig12= 1.07D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.149 -9.807 141.083 -9.212 -6.718 96.669 246.526 -12.508 235.987 -29.795 -27.880 168.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.900S 2017-07-29T22:03:04.000+02:00 -18.79116 -18.74549 -10.01630 -9.94741 -9.93589 -9.90527 -9.90191 -9.89950 -9.89387 -9.89334 -9.89270 -9.88587 -9.88043 -0.99061 -0.91324 -0.74775 -0.73018 -0.70004 -0.66063 -0.63439 -0.62900 -0.58081 -0.54270 -0.51436 -0.48988 -0.47119 -0.44065 -0.42528 -0.40590 -0.39919 -0.39587 -0.39008 -0.38481 -0.36475 -0.36075 -0.35001 -0.34496 -0.33959 -0.33464 -0.32346 -0.31923 -0.31570 -0.31087 -0.29150 -0.28852 -0.28171 -0.24328 -0.22617 -0.21351 -0.20732 -0.07420 -0.01069 0.03883 0.06816 0.08911 0.09193 0.10283 0.11003 0.11432 0.11998 0.12631 0.13156 0.14142 0.14802 0.15813 0.16196 0.16225 0.16466 0.17641 0.18059 0.18359 0.18527 0.19237 0.19304 0.19894 0.20550 0.21403 0.22088 0.22603 0.23440 0.25423 0.26319 0.26835 0.27580 0.27967 0.28477 0.29381 0.30318 0.30783 0.31681 0.32800 0.33271 0.33450 0.35027 0.35928 0.36414 0.37149 0.37699 0.38609 0.39939 0.42579 0.42866 0.43903 0.44840 0.45617 0.46751 0.48275 0.49043 0.49909 0.51622 0.54005 0.55104 0.57780 0.60765 0.62701 0.67032 0.69557 0.72518 0.74808 0.75884 0.82130 0.83945 0.85864 0.87337 0.89050 0.90502 0.91772 0.94337 0.96632 0.97197 0.98240 1.01869 1.02187 1.05185 1.05931 1.08151 1.08529 1.09285 1.10156 1.10742 1.12553 1.12821 1.16863 1.19011 1.20855 1.24024 1.31987 1.33429 1.35541 1.37170 1.38109 1.66587 1.77073 22.33530 22.40541 22.51087 22.52154 22.56874 22.60008 22.64245 22.65009 22.65669 22.72381 22.73218 41.52106 41.56511 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 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276263 -0.272864 -0.478233 -0.249202 -0.162872 -0.439845 -0.154261 -0.669168 0.451397 -0.472922 0.250955 -0.778250 -0.801984 0.198266 0.222393 0.224866 0.226778 0.221417 0.206525 0.202300 0.218274 0.213811 0.225689 0.209639 0.250316 0.227478 0.237494 0.227373 0.302641 0.218872 0.219382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.276263 -0.272864 -0.057574 0.202441 0.058545 -0.031020 0.064013 -0.020029 0.451397 -0.222606 0.250955 -0.085904 -0.061090 0.00000 8.47665561e-03 6.69284031e-01 -3.14205310e-01 1.61148872e+02 -9.80727153e+00 1.41083130e+02 -9.21242254e+00 -6.71845034e+00 9.66694261e+01 -8.9634 -0.0007 -0.0004 0.0006 2.9227 7.6561 15.1108 26.0627 31.5999 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 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|A|A|A 14.8866 26.0420 31.4470 63.0168 89.2152 95.6230 108.2467 118.8840 152.8006 177.0700 185.9539 230.8700 245.0745 260.5786 284.0000 346.1684 371.1528 398.0768 453.4396 457.4039 465.2720 480.5879 692.5338 722.0289 767.6371 783.0028 818.9760 846.9907 873.8653 883.9743 898.0764 939.6106 958.6137 971.4746 979.7219 987.5776 1020.7443 1052.8116 1068.0478 1069.3937 1087.9475 1106.8537 1120.3326 1146.2093 1199.4932 1227.8243 1237.6320 1244.1880 1279.2770 1293.7570 1316.9745 1346.3640 1351.8569 1368.0743 1385.1822 1388.6080 1396.7268 1445.9534 1450.6591 1456.5751 1464.4845 1467.7647 1472.8751 1474.4635 1484.6960 1487.4922 1607.9767 1663.2902 1692.0444 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